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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-81.636922
Energy at 298.15K-81.641289
HF Energy-81.473308
Nuclear repulsion energy31.795760
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/SDD
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 3592 3467 25.64 106.70 0.12 0.22
2 A1 2597 2507 101.31 81.44 0.14 0.25
3 A1 1709 1649 74.23 4.07 0.75 0.86
4 A1 1332 1286 71.29 20.17 0.04 0.07
5 A1 1150 1110 1.73 16.13 0.71 0.83
6 A2 885 855 0.00 0.24 0.75 0.86
7 B1 1052 1016 34.27 0.50 0.75 0.86
8 B1 809 781 310.81 0.99 0.75 0.86
9 B2 3711 3582 21.55 51.34 0.75 0.86
10 B2 2696 2602 184.28 32.43 0.75 0.86
11 B2 1193 1151 46.53 2.85 0.75 0.86
12 B2 767 740 0.70 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10745.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 10372.7 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/SDD
ABC
4.55419 0.88743 0.74270

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.795
N2 0.000 0.000 0.624
H3 0.000 1.052 -1.373
H4 0.000 -1.052 -1.373
H5 0.000 0.855 1.176
H6 0.000 -0.855 1.176

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.41931.19991.19992.14842.1484
N21.41932.25702.25701.01731.0173
H31.19992.25702.10332.55633.1828
H41.19992.25702.10333.18282.5563
H52.14841.01732.55633.18281.7093
H62.14841.01733.18282.55631.7093

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.847 B1 N2 H6 122.847
N2 B1 H3 118.780 N2 B1 H4 118.780
H3 B1 H4 122.440 H5 N2 H6 114.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability