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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-81.753435
Energy at 298.15K-81.757712
HF Energy-81.488581
Nuclear repulsion energy32.159622
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 CCD/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 3623 3430 27.99      
2 A1 2631 2491 92.21      
3 A1 1703 1612 87.98      
4 A1 1398 1323 57.04      
5 A1 1184 1121 0.38      
6 A2 880 833 0.00      
7 B1 1032 977 35.92      
8 B1 621 588 253.26      
9 B2 3720 3521 22.76      
10 B2 2713 2568 159.51      
11 B2 1159 1097 41.68      
12 B2 755 715 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 10710.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 10137.1 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 CCD/6-31G*
ABC
4.61241 0.91415 0.76294

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.780
N2 0.000 0.000 0.613
H3 0.000 1.048 -1.363
H4 0.000 -1.048 -1.363
H5 0.000 0.846 1.167
H6 0.000 -0.846 1.167

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39271.19911.19912.12262.1226
N21.39272.23672.23671.01131.0113
H31.19912.23672.09512.53823.1604
H41.19912.23672.09513.16042.5382
H52.12261.01132.53823.16041.6922
H62.12261.01133.16042.53821.6922

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.215 B1 N2 H6 123.215
N2 B1 H3 119.121 N2 B1 H4 119.121
H3 B1 H4 121.759 H5 N2 H6 113.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability