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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-82.071689
Energy at 298.15K-82.075964
HF Energy-82.071689
Nuclear repulsion energy32.277109
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3586 3467 17.94 118.64 0.13 0.22
2 A1 2570 2485 96.66 125.15 0.11 0.20
3 A1 1651 1596 72.97 4.72 0.72 0.84
4 A1 1360 1315 51.37 5.67 0.02 0.05
5 A1 1157 1118 0.04 13.95 0.50 0.67
6 A2 869 840 0.00 2.07 0.75 0.86
7 B1 1015 982 30.60 1.70 0.75 0.86
8 B1 619 599 202.97 0.00 0.75 0.86
9 B2 3678 3556 21.21 68.00 0.75 0.86
10 B2 2644 2556 171.49 48.55 0.75 0.86
11 B2 1141 1103 37.03 0.78 0.75 0.86
12 B2 751 726 0.14 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10520.6 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 10171.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/6-311G** An error occurred on the server when processing the URL. Please contact the system administrator.

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