# SCF GIAO Magnetic shielding # X-Axis: Shift (ppm) # Y-Axis: Degeneracy # Reference: TMS B3LYP/6-311+G(2d,p) GIAO # Reference shielding: 31.8821 ppm # NMR Degeneracy Tolerance: 0.05 # # X Y Degeneracy 20-H 5.2345107981 1.0000000000 1.0000000000 53-H 3.4257631847 1.0000000000 1.0000000000 52-H 3.3303171796 1.0000000000 4.0000000000 50-H 3.3060774828 2.0000000000 4.0000000000 51-H 3.2716126740 3.0000000000 4.0000000000 49-H 3.2306221602 4.0000000000 4.0000000000 19-H 3.0764781639 1.0000000000 1.0000000000 28-H 2.8275103157 1.0000000000 2.0000000000 33-H 2.7977570092 2.0000000000 2.0000000000 43-H 2.7345614619 1.0000000000 1.0000000000 36-H 2.5690135461 1.0000000000 3.0000000000 37-H 2.5373901230 2.0000000000 3.0000000000 48-H 2.5219101142 3.0000000000 3.0000000000 27-H 2.4062342924 1.0000000000 2.0000000000 29-H 2.4040224087 2.0000000000 2.0000000000 40-H 2.2627482883 1.0000000000 2.0000000000 38-H 2.2230493329 2.0000000000 2.0000000000 44-H 2.1590303066 1.0000000000 1.0000000000 47-H 2.0853014995 1.0000000000 1.0000000000 41-H 1.8693723534 1.0000000000 1.0000000000 42-H 1.8090058730 1.0000000000 1.0000000000 26-H 1.7272565777 1.0000000000 2.0000000000 30-H 1.7069450557 2.0000000000 2.0000000000 39-H 1.5747739881 1.0000000000 1.0000000000 45-H 1.1672864088 1.0000000000 1.0000000000 34-H 1.0661008485 1.0000000000 4.0000000000 32-H 1.0526083932 2.0000000000 4.0000000000 31-H 1.0219742738 3.0000000000 4.0000000000 35-H 0.9771376455 4.0000000000 4.0000000000 46-H 0.7124571334 1.0000000000 1.0000000000