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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.892621
Energy at 298.15K-81.896911
HF Energy-81.526106
Nuclear repulsion energy32.347334
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/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 3648 3439 33.64 118.55 0.07 0.13
2 A1 2634 2483 98.70 133.37 0.08 0.15
3 A1 1656 1561 79.83 3.44 0.36 0.52
4 A1 1377 1298 66.90 16.59 0.04 0.08
5 A1 1175 1107 1.02 13.24 0.25 0.40
6 A2 873 823 0.00 0.89 0.75 0.86
7 B1 1035 975 26.52 0.29 0.75 0.86
8 B1 632 596 181.79 0.38 0.75 0.86
9 B2 3759 3543 39.49 41.75 0.75 0.86
10 B2 2718 2562 159.91 41.12 0.75 0.86
11 B2 1147 1081 34.91 0.40 0.75 0.86
12 B2 748 705 0.23 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10700.1 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10087.0 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/6-311+G(3df,2p)
ABC
4.67103 0.92360 0.77113

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.041 -1.351
H4 0.000 -1.041 -1.351
H5 0.000 0.841 1.159
H6 0.000 -0.841 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38791.18831.18832.11142.1114
N21.38792.22002.22001.00391.0039
H31.18832.22002.08222.51773.1368
H41.18832.22002.08223.13682.5177
H52.11141.00392.51773.13681.6811
H62.11141.00393.13682.51771.6811

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.147 B1 N2 H6 123.147
N2 B1 H3 118.821 N2 B1 H4 118.821
H3 B1 H4 122.358 H5 N2 H6 113.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability