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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CID/daug-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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-81.785776
Energy at 298.15K-81.790055
HF Energy-81.505615
Nuclear repulsion energy32.116048
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 CID/daug-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 3676 3676 27.83      
2 A1 2613 2613 108.89      
3 A1 1682 1682 82.75      
4 A1 1371 1371 82.55      
5 A1 1165 1165 1.67      
6 A2 857 857 0.00      
7 B1 1038 1038 29.22      
8 B1 612 612 188.55      
9 B2 3783 3783 30.55      
10 B2 2688 2688 176.92      
11 B2 1151 1151 38.26      
12 B2 746 746 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 10690.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10690.6 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 CID/daug-cc-pVDZ
ABC
4.59766 0.90950 0.75929

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.783
N2 0.000 0.000 0.616
H3 0.000 1.052 -1.364
H4 0.000 -1.052 -1.364
H5 0.000 0.844 1.165
H6 0.000 -0.844 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39831.20201.20202.12312.1231
N21.39832.24202.24201.00731.0073
H31.20202.24202.10382.53823.1613
H41.20202.24202.10383.16132.5382
H52.12311.00732.53823.16131.6882
H62.12311.00733.16132.53821.6882

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.075 B1 N2 H6 123.075
N2 B1 H3 118.937 N2 B1 H4 118.937
H3 B1 H4 122.126 H5 N2 H6 113.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability