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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-81.791917
Energy at 298.15K-81.796196
HF Energy-81.498899
Nuclear repulsion energy32.236400
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 QCISD/6-31G**
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 3683 3468 27.09      
2 A1 2661 2506 93.89      
3 A1 1699 1599 75.68      
4 A1 1399 1317 57.99      
5 A1 1192 1122 0.21      
6 A2 877 826 0.00      
7 B1 1039 978 41.79      
8 B1 611 576 229.65      
9 B2 3791 3569 21.42      
10 B2 2743 2583 169.84      
11 B2 1166 1097 41.46      
12 B2 757 712 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10809.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 10175.9 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 QCISD/6-31G**
ABC
4.66550 0.91476 0.76480

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.040 -1.359
H4 0.000 -1.040 -1.359
H5 0.000 0.843 1.163
H6 0.000 -0.843 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39461.19031.19032.11822.1182
N21.39462.23032.23031.00571.0057
H31.19032.23032.08082.52943.1472
H41.19032.23032.08083.14722.5294
H52.11821.00572.52943.14721.6855
H62.11821.00573.14722.52941.6855

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.074 B1 N2 H6 123.074
N2 B1 H3 119.066 N2 B1 H4 119.066
H3 B1 H4 121.868 H5 N2 H6 113.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability