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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-81.894235
Energy at 298.15K-81.898523
HF Energy-81.528001
Nuclear repulsion energy32.361109
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/aug-cc-pVTZ
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 3653 3475 33.59 127.83 0.06 0.11
2 A1 2631 2503 98.16 140.30 0.07 0.13
3 A1 1664 1583 77.19 3.29 0.41 0.58
4 A1 1381 1313 69.21 17.75 0.03 0.07
5 A1 1175 1118 1.19 14.36 0.21 0.35
6 A2 869 827 0.00 0.69 0.75 0.86
7 B1 1033 982 25.92 0.23 0.75 0.86
8 B1 637 606 176.99 0.43 0.75 0.86
9 B2 3742 3561 38.07 41.24 0.75 0.86
10 B2 2718 2586 160.75 39.68 0.75 0.86
11 B2 1136 1081 34.58 0.32 0.75 0.86
12 B2 738 702 0.25 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10687.6 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 10168.2 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/aug-cc-pVTZ
ABC
4.68408 0.92307 0.77111

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.611
H3 0.000 1.040 -1.349
H4 0.000 -1.040 -1.349
H5 0.000 0.839 1.158
H6 0.000 -0.839 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38921.18611.18612.11082.1108
N21.38922.21862.21861.00211.0021
H31.18612.21862.07962.51563.1334
H41.18612.21862.07963.13342.5156
H52.11081.00212.51563.13341.6784
H62.11081.00213.13342.51561.6784

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.129 B1 N2 H6 123.129
N2 B1 H3 118.760 N2 B1 H4 118.760
H3 B1 H4 122.481 H5 N2 H6 113.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability