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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP2/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-81.861138
Energy at 298.15K-81.865401
HF Energy-81.527942
Nuclear repulsion energy32.236026
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/daug-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 3623 33.66 130.37 0.06 0.11
2 A1 2624 2624 99.22 142.47 0.07 0.13
3 A1 1648 1648 76.63 3.38 0.38 0.55
4 A1 1367 1367 70.36 18.10 0.03 0.07
5 A1 1166 1166 1.41 15.35 0.21 0.34
6 A2 864 864 0.00 0.74 0.75 0.86
7 B1 1030 1030 25.31 0.21 0.75 0.86
8 B1 613 613 176.85 0.42 0.75 0.86
9 B2 3732 3732 37.60 41.90 0.75 0.86
10 B2 2709 2709 162.92 40.65 0.75 0.86
11 B2 1139 1139 34.69 0.33 0.75 0.86
12 B2 738 738 0.37 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10625.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10625.7 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/daug-cc-pVTZ
ABC
4.64940 0.91546 0.76486

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-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
B11.39531.19071.19072.11892.1189
N21.39532.22752.22751.00511.0051
H31.19072.22752.08832.52503.1451
H41.19072.22752.08833.14512.5250
H52.11891.00512.52503.14511.6835
H62.11891.00513.14512.52501.6835

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.126 B1 N2 H6 123.126
N2 B1 H3 118.731 N2 B1 H4 118.731
H3 B1 H4 122.539 H5 N2 H6 113.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability