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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-81.824347
Energy at 298.15K-81.828644
HF Energy-81.504326
Nuclear repulsion energy32.395089
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(2df,p)
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 3679 3458 43.73 88.98 0.11 0.20
2 A1 2669 2509 83.13 85.01 0.12 0.21
3 A1 1663 1563 70.88 3.98 0.74 0.85
4 A1 1396 1312 51.46 8.70 0.06 0.11
5 A1 1189 1117 0.22 14.17 0.49 0.66
6 A2 891 838 0.00 0.57 0.75 0.86
7 B1 1042 979 32.83 0.14 0.75 0.86
8 B1 640 602 186.92 0.00 0.75 0.86
9 B2 3786 3559 38.53 48.11 0.75 0.86
10 B2 2755 2590 135.03 32.49 0.75 0.86
11 B2 1148 1079 35.14 1.47 0.75 0.86
12 B2 746 701 0.01 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10802.5 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 10153.2 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(2df,p)
ABC
4.68281 0.92725 0.77399

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

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 0.608
H3 0.000 1.041 -1.351
H4 0.000 -1.041 -1.351
H5 0.000 0.838 1.160
H6 0.000 -0.838 1.160

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38331.18961.18962.10922.1092
N21.38332.21842.21841.00371.0037
H31.18962.21842.08202.51953.1365
H41.18962.21842.08203.13652.5195
H52.10921.00372.51953.13651.6760
H62.10921.00373.13652.51951.6760

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.390 B1 N2 H6 123.390
N2 B1 H3 118.944 N2 B1 H4 118.944
H3 B1 H4 122.111 H5 N2 H6 113.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability