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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-81.823409
Energy at 298.15K-81.827660
HF Energy-81.516609
Nuclear repulsion energy32.213657
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 CCSD/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 3638 3638 28.25      
2 A1 2591 2591 97.79      
3 A1 1663 1663 76.91      
4 A1 1379 1379 58.87      
5 A1 1171 1171 0.06      
6 A2 876 876 0.00      
7 B1 1023 1023 30.31      
8 B1 567 567 209.67      
9 B2 3736 3736 23.56      
10 B2 2665 2665 173.56      
11 B2 1153 1153 39.61      
12 B2 748 748 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 10605.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10605.1 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 CCSD/6-311G**
ABC
4.62858 0.91624 0.76484

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.613
H3 0.000 1.046 -1.360
H4 0.000 -1.046 -1.360
H5 0.000 0.844 1.163
H6 0.000 -0.844 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39241.19631.19632.11782.1178
N21.39242.23322.23321.00771.0077
H31.19632.23322.09172.53103.1525
H41.19632.23322.09173.15252.5310
H52.11781.00772.53103.15251.6890
H62.11781.00773.15252.53101.6890

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.065 B1 N2 H6 123.065
N2 B1 H3 119.044 N2 B1 H4 119.044
H3 B1 H4 121.913 H5 N2 H6 113.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability