return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
 hartrees
Energy at 0K-82.006176
Energy at 298.15K 
HF Energy-81.888200
Nuclear repulsion energy32.329109
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 B2PLYP=FULLultrafine/6-311+G(3df,2p)
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 3618 3618 23.80 120.42 0.08 0.15
2 A1 2605 2605 97.80 138.33 0.08 0.14
3 A1 1658 1658 75.84 3.43 0.50 0.67
4 A1 1367 1367 65.42 14.43 0.04 0.08
5 A1 1168 1168 0.84 13.15 0.25 0.40
6 A2 861 861 0.00 0.82 0.75 0.86
7 B1 1026 1026 27.16 0.24 0.75 0.86
8 B1 627 627 179.63 0.20 0.75 0.86
9 B2 3715 3715 30.15 48.51 0.75 0.86
10 B2 2682 2682 164.30 44.10 0.75 0.86
11 B2 1146 1146 34.51 0.28 0.75 0.86
12 B2 751 751 0.28 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10611.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10611.2 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 B2PLYP=FULLultrafine/6-311+G(3df,2p)
ABC
4.67727 0.92203 0.77020

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.610
H3 0.000 1.040 -1.353
H4 0.000 -1.040 -1.353
H5 0.000 0.840 1.162
H6 0.000 -0.840 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38821.18881.18882.11362.1136
N21.38822.22222.22221.00491.0049
H31.18882.22222.08052.52283.1402
H41.18882.22222.08053.14022.5228
H52.11361.00492.52283.14021.6805
H62.11361.00493.14022.52281.6805

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.264 B1 N2 H6 123.264
N2 B1 H3 118.954 N2 B1 H4 118.954
H3 B1 H4 122.092 H5 N2 H6 113.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability