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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-81.208387
Energy at 298.15K-81.212755
HF Energy-81.042850
Nuclear repulsion energy31.913383
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 MP2/3-21G*
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 3528 3356 31.24 98.88 0.12 0.22
2 A1 2640 2512 78.77 83.74 0.13 0.23
3 A1 1749 1664 58.33 6.57 0.74 0.85
4 A1 1391 1323 51.42 11.44 0.06 0.11
5 A1 1190 1132 0.07 19.19 0.57 0.73
6 A2 893 849 0.00 0.54 0.75 0.86
7 B1 1025 975 57.30 0.22 0.75 0.86
8 B1 785 746 281.26 0.05 0.75 0.86
9 B2 3628 3452 19.96 62.52 0.75 0.86
10 B2 2721 2588 159.90 30.88 0.75 0.86
11 B2 1188 1130 44.16 2.40 0.75 0.86
12 B2 771 734 0.00 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10754.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 10230.7 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 MP2/3-21G*
ABC
4.58901 0.89541 0.74922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.788
N2 0.000 0.000 0.621
H3 0.000 1.046 -1.375
H4 0.000 -1.046 -1.375
H5 0.000 0.853 1.173
H6 0.000 -0.853 1.173

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40961.19961.19962.13882.1388
N21.40962.25412.25411.01611.0161
H31.19962.25412.09232.55553.1782
H41.19962.25412.09233.17822.5555
H52.13881.01612.55553.17821.7065
H62.13881.01613.17822.55551.7065

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.882 B1 N2 H6 122.882
N2 B1 H3 119.298 N2 B1 H4 119.298
H3 B1 H4 121.404 H5 N2 H6 114.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability