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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-80.558155
Energy at 298.15K-80.562463
HF Energy-80.464864
Nuclear repulsion energy32.291807
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/STO-3G
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 3792 3371 45.91 59.26 0.12 0.22
2 A1 3051 2712 12.01 22.69 0.16 0.28
3 A1 1854 1648 38.17 9.93 0.75 0.86
4 A1 1579 1404 51.47 8.09 0.08 0.16
5 A1 1333 1185 0.98 18.77 0.57 0.73
6 A2 1028 914 0.00 0.36 0.75 0.86
7 B1 1137 1011 71.92 0.37 0.75 0.86
8 B1 707 628 175.38 0.12 0.75 0.86
9 B2 3979 3537 4.06 35.12 0.75 0.86
10 B2 3197 2842 24.16 20.08 0.75 0.86
11 B2 1288 1145 33.44 3.62 0.75 0.86
12 B2 833 740 0.21 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11889.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 10568.3 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/STO-3G
ABC
4.67112 0.93179 0.77683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.775
N2 0.000 0.000 0.600
H3 0.000 1.024 -1.343
H4 0.000 -1.024 -1.343
H5 0.000 0.861 1.180
H6 0.000 -0.861 1.180

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.37491.17151.17152.13652.1365
N21.37492.19692.19691.03841.0384
H31.17152.19692.04852.52913.1503
H41.17152.19692.04853.15032.5291
H52.13651.03842.52913.15031.7221
H62.13651.03843.15032.52911.7221

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.981 B1 N2 H6 123.981
N2 B1 H3 119.035 N2 B1 H4 119.035
H3 B1 H4 121.930 H5 N2 H6 112.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability