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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-81.883106
Energy at 298.15K-81.887408
HF Energy-81.526769
Nuclear repulsion energy32.402839
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=FULL/cc-pVTZ
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 3655 3470 37.61 111.00 0.09 0.16
2 A1 2638 2504 94.16 123.71 0.09 0.17
3 A1 1659 1575 74.65 2.92 0.71 0.83
4 A1 1392 1322 55.81 10.66 0.06 0.11
5 A1 1182 1122 0.35 12.35 0.41 0.58
6 A2 883 838 0.00 1.19 0.75 0.86
7 B1 1036 984 27.78 0.00 0.75 0.86
8 B1 644 611 185.58 0.17 0.75 0.86
9 B2 3758 3568 36.39 47.26 0.75 0.86
10 B2 2724 2587 162.72 37.27 0.75 0.86
11 B2 1153 1094 34.94 0.89 0.75 0.86
12 B2 745 708 0.11 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10734.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 10190.9 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=FULL/cc-pVTZ
ABC
4.69238 0.92631 0.77359

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.777
N2 0.000 0.000 0.609
H3 0.000 1.039 -1.348
H4 0.000 -1.039 -1.348
H5 0.000 0.839 1.157
H6 0.000 -0.839 1.157

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38611.18521.18522.10842.1084
N21.38612.21562.21561.00211.0021
H31.18522.21562.07722.51333.1307
H41.18522.21562.07723.13072.5133
H52.10841.00212.51333.13071.6776
H62.10841.00213.13072.51331.6776

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.166 B1 N2 H6 123.166
N2 B1 H3 118.801 N2 B1 H4 118.801
H3 B1 H4 122.398 H5 N2 H6 113.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability