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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-81.804895
Energy at 298.15K-81.809121
HF Energy-81.524016
Nuclear repulsion energy32.230426
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/TZVP
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 3637 3447 34.64 113.41 0.10 0.18
2 A1 2647 2509 99.15 115.70 0.13 0.23
3 A1 1656 1570 82.33 3.59 0.44 0.61
4 A1 1379 1308 64.32 12.09 0.01 0.03
5 A1 1181 1119 0.71 15.58 0.46 0.63
6 A2 867 821 0.00 2.65 0.75 0.86
7 B1 1028 974 30.74 0.42 0.75 0.86
8 B1 533 505 221.99 0.32 0.75 0.86
9 B2 3748 3552 34.28 47.13 0.75 0.86
10 B2 2734 2592 170.44 40.42 0.75 0.86
11 B2 1149 1089 43.36 1.14 0.75 0.86
12 B2 748 709 0.00 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10653.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10098.0 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/TZVP
ABC
4.65040 0.91541 0.76485

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.043 -1.357
H4 0.000 -1.043 -1.357
H5 0.000 0.843 1.162
H6 0.000 -0.843 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39471.19091.19092.11852.1185
N21.39472.22902.22901.00621.0062
H31.19092.22902.08522.52673.1467
H41.19092.22902.08523.14672.5267
H52.11851.00622.52673.14671.6869
H62.11851.00623.14672.52671.6869

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.047 B1 N2 H6 123.047
N2 B1 H3 118.897 N2 B1 H4 118.897
H3 B1 H4 122.207 H5 N2 H6 113.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability