User:Aprabha

BH₃:B3LYP/3-21G level

Optimising log file here

Summary data	Convergence	Jmol
	Item Value Threshold Converged Maximum Force 0.000090 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000230 0.001200 YES	BH Optimised BH3 molecule

BH₃: B3LYP/6-31G(d,p) level

Optimising log file here

caption

Summary data	Convergence	Jmol
	Item Value Threshold Converged Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000015 0.001200 YES	BH Optimised BH3 molecule

Geometric data

r(B-H)/	A(H-B-H)/°
1.1923	120.0

GaBr₃: B3LYP/LANL2DZ level

Optimising log file here

Summary data	Convergence	Jmol
	Item Value Threshold Converged Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES	GaBr Optimised GaBr3 molecule

Geometric data

r(Ga-Br)/	A(Br-Ga-Br)/°
2.3502	120.0

BBr₃: B3LYP/Gen level

Optimising log file here

Summary data	Convergence	Jmol
	Item Value Threshold Converged Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000023 0.001200 YES	GaBr Optimised BBr3 molecule

Geometric data

r(B-Br)/	A(Br-B-Br)/°
1.9340	120.0

BH₃: Frequency analysis: B3LYP/6-31G(d,p) level

Frequency log file here

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Summary data	Low modes
	Low frequencies --- -0.9432 -0.8611 -0.0054 5.7454 11.7246 11.7625 Low frequencies --- 1162.9963 1213.1826 1213.1853

Vibrational spectrum of BH₃

wavenumber	Intensity	IR active?	type
1163	92	Yes	bend
1213	14	very slight	bend
1213	14	very slight	bend
2582	0	No	symmetric stretch
2715	126	Yes	asymmetric stretch
2715	126	Yes	asymmetric stretch

GaBr₃: Frequency analysis: B3LYP/LANL2DZ level

Frequency log file here

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Summary data	Low modes
	Low frequencies --- -0.5252 -0.5247 -0.0024 -0.0010 0.0235 1.2011 Low frequencies --- 76.3744 76.3753 99.6982

Vibrational spectrum of BH₃

wavenumber	Intensity	IR active?	type
76	3	Yes	bend
76	3	Yes	bend
100	9	Yes	bend
197	0	No	symmetric stretch
317	57	Yes	asymmetric stretch
317	57	Yes	asymmetric stretch

BH₃: NBO Analysis

Range: -0.331 to 0.331

NBO Analysis of BH₃ Molecule

Atom	Charge
B	0.331
H	-0.110
H	-0.110
H	-0.110