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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-81.769049
Energy at 298.15K-81.773312
HF Energy-81.498983
Nuclear repulsion energy32.092317
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/cc-pVDZ
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 3641 3460 38.02 107.43 0.11 0.20
2 A1 2629 2498 98.88 120.52 0.11 0.20
3 A1 1634 1553 67.80 4.35 0.69 0.81
4 A1 1380 1312 47.47 9.96 0.08 0.15
5 A1 1173 1115 0.01 15.32 0.50 0.67
6 A2 883 839 0.00 1.54 0.75 0.86
7 B1 1027 976 25.59 0.64 0.75 0.86
8 B1 592 562 184.79 0.00 0.75 0.86
9 B2 3758 3571 34.95 59.68 0.75 0.86
10 B2 2711 2577 177.46 38.78 0.75 0.86
11 B2 1140 1084 35.41 1.54 0.75 0.86
12 B2 743 706 0.17 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10655.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10126.8 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/cc-pVDZ
ABC
4.55662 0.91252 0.76026

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.056 -1.364
H4 0.000 -1.056 -1.364
H5 0.000 0.848 1.167
H6 0.000 -0.848 1.167

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39461.20641.20642.12422.1242
N21.39462.24192.24191.01261.0126
H31.20642.24192.11252.53893.1671
H41.20642.24192.11253.16712.5389
H52.12421.01262.53893.16711.6968
H62.12421.01263.16712.53891.6968

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.091 B1 N2 H6 123.091
N2 B1 H3 118.891 N2 B1 H4 118.891
H3 B1 H4 122.217 H5 N2 H6 113.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability