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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-81.871276
Energy at 298.15K-81.867020
HF Energy-81.489101
Nuclear repulsion energy32.372557
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 HF/6-31G*
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 3830 3609 29.45 95.79 0.13 0.23
2 A1 2703 2546 128.99 102.52 0.12 0.21
3 A1 1812 1707 100.34 5.19 0.75 0.86
4 A1 1443 1360 106.35 3.24 0.06 0.12
5 A1 1226 1156 3.59 11.67 0.53 0.69
6 A2 880 829 0.00 1.04 0.75 0.86
7 B1 1106 1042 78.45 2.49 0.75 0.86
8 B1 629 592 283.93 0.00 0.75 0.86
9 B2 3925 3698 29.88 59.72 0.75 0.86
10 B2 2769 2609 235.59 36.67 0.75 0.86
11 B2 1225 1154 55.53 1.34 0.75 0.86
12 B2 793 747 0.19 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11170.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10524.4 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/6-31G*
ABC
4.62543 0.91594 0.76454

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.780
N2 0.000 0.000 0.613
H3 0.000 1.045 -1.359
H4 0.000 -1.045 -1.359
H5 0.000 0.846 1.165
H6 0.000 -0.846 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39251.19481.19482.12092.1209
N21.39252.23162.23161.01041.0104
H31.19482.23162.09012.53193.1540
H41.19482.23162.09013.15402.5319
H52.12091.01042.53193.15401.6924
H62.12091.01043.15402.53191.6924

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.223 B1 N2 H6 123.223
N2 B1 H3 119.395 N2 B1 H4 119.395
H3 B1 H4 121.211 H5 N2 H6 113.554
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability