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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-81.851579
Energy at 298.15K-81.855874
HF Energy-81.529993
Nuclear repulsion energy32.397880
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 CID/Def2TZVPP
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 3713 3713 33.03      
2 A1 2640 2640 105.90      
3 A1 1696 1696 85.74      
4 A1 1402 1402 74.87      
5 A1 1190 1190 1.88      
6 A2 870 870 0.00      
7 B1 1056 1056 35.37      
8 B1 623 623 196.08      
9 B2 3813 3813 35.28      
10 B2 2718 2718 176.20      
11 B2 1173 1173 39.39      
12 B2 762 762 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 10827.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10827.4 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 CID/Def2TZVPP
ABC
4.70154 0.92389 0.77216

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.776
N2 0.000 0.000 0.611
H3 0.000 1.039 -1.354
H4 0.000 -1.039 -1.354
H5 0.000 0.836 1.157
H6 0.000 -0.836 1.157

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38711.18921.18922.10592.1059
N21.38712.22302.22300.99840.9984
H31.18922.22302.07852.51913.1338
H41.18922.22302.07853.13382.5191
H52.10590.99842.51913.13381.6719
H62.10590.99843.13382.51911.6719

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.139 B1 N2 H6 123.139
N2 B1 H3 119.084 N2 B1 H4 119.084
H3 B1 H4 121.833 H5 N2 H6 113.721
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability