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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/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/aug-cc-pVTZ
 hartrees
Energy at 0K-81.860448
Energy at 298.15K-81.864718
HF Energy-81.527849
Nuclear repulsion energy32.236420
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/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 3623 3453 33.61 129.61 0.06 0.11
2 A1 2624 2501 99.29 142.08 0.07 0.13
3 A1 1648 1571 76.47 3.39 0.39 0.56
4 A1 1368 1303 70.38 17.77 0.03 0.06
5 A1 1167 1112 1.46 15.18 0.21 0.35
6 A2 864 823 0.00 0.71 0.75 0.86
7 B1 1029 981 25.54 0.22 0.75 0.86
8 B1 608 580 176.63 0.42 0.75 0.86
9 B2 3732 3556 37.41 41.89 0.75 0.86
10 B2 2710 2582 162.99 40.38 0.75 0.86
11 B2 1140 1086 34.72 0.35 0.75 0.86
12 B2 739 704 0.37 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10626.2 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10125.7 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/aug-cc-pVTZ
ABC
4.64988 0.91544 0.76486

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
N2 0.000 0.000 0.613
H3 0.000 1.044 -1.354
H4 0.000 -1.044 -1.354
H5 0.000 0.842 1.163
H6 0.000 -0.842 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39531.19071.19072.11902.1190
N21.39532.22742.22741.00511.0051
H31.19072.22742.08832.52503.1450
H41.19072.22742.08833.14502.5250
H52.11901.00512.52503.14501.6833
H62.11901.00513.14502.52501.6833

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.135 B1 N2 H6 123.135
N2 B1 H3 118.724 N2 B1 H4 118.724
H3 B1 H4 122.553 H5 N2 H6 113.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability