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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-81.739477
Energy at 298.15K-81.743757
HF Energy-81.488658
Nuclear repulsion energy32.195591
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/6-31G*
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 3634 3424 37.08 95.29 0.12 0.22
2 A1 2668 2514 91.29 87.93 0.13 0.23
3 A1 1696 1598 83.50 4.00 0.73 0.85
4 A1 1400 1319 51.71 7.76 0.06 0.11
5 A1 1194 1125 0.23 16.44 0.52 0.69
6 A2 889 838 0.00 0.86 0.75 0.86
7 B1 1040 980 36.29 1.26 0.75 0.86
8 B1 620 584 254.16 0.07 0.75 0.86
9 B2 3742 3525 31.14 54.67 0.75 0.86
10 B2 2754 2595 166.50 33.64 0.75 0.86
11 B2 1160 1093 42.00 1.96 0.75 0.86
12 B2 754 711 0.15 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10774.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10152.0 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/6-31G*
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 123.130 B1 N2 H6 123.130
N2 B1 H3 119.000 N2 B1 H4 119.000
H3 B1 H4 121.999 H5 N2 H6 113.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability