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: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-81.772993
Energy at 298.15K-81.777262
HF Energy-81.503431
Nuclear repulsion energy32.187145
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 MP2/6-31+G**
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 3676 3458 32.64 108.90 0.08 0.15
2 A1 2679 2520 108.07 110.59 0.15 0.26
3 A1 1684 1584 87.53 4.29 0.28 0.43
4 A1 1385 1303 73.52 13.98 0.03 0.05
5 A1 1187 1117 1.90 16.40 0.37 0.54
6 A2 870 818 0.00 4.78 0.75 0.86
7 B1 1035 973 27.51 0.98 0.75 0.86
8 B1 597 562 248.57 1.13 0.75 0.86
9 B2 3795 3570 38.29 44.77 0.75 0.86
10 B2 2766 2602 190.31 42.64 0.75 0.86
11 B2 1162 1093 48.46 1.40 0.75 0.86
12 B2 756 711 0.00 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10796.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 10155.1 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 MP2/6-31+G**
ABC
4.65673 0.91129 0.76214

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.784
N2 0.000 0.000 0.615
H3 0.000 1.041 -1.358
H4 0.000 -1.041 -1.358
H5 0.000 0.844 1.164
H6 0.000 -0.844 1.164

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39861.18881.18882.12302.1230
N21.39862.23042.23041.00701.0070
H31.18882.23042.08222.52983.1486
H41.18882.23042.08223.14862.5298
H52.12301.00702.52983.14861.6877
H62.12301.00703.14862.52981.6877

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.073 B1 N2 H6 123.073
N2 B1 H3 118.868 N2 B1 H4 118.868
H3 B1 H4 122.265 H5 N2 H6 113.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability