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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-81.805677
Energy at 298.15K-81.809933
HF Energy-81.503353
Nuclear repulsion energy32.138974
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 CCSD(T)/6-31+G**
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 3651 3503        
2 A1 2647 2540        
3 A1 1685 1617        
4 A1 1376 1320        
5 A1 1178 1131        
6 A2 862 827        
7 B1 1016 975        
8 B1 590 566        
9 B2 3760 3608        
10 B2 2728 2618        
11 B2 1156 1110        
12 B2 752 722        

Unscaled Zero Point Vibrational Energy (zpe) 10700.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10268.2 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 CCSD(T)/6-31+G**
ABC
4.64661 0.90836 0.75982

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.785
N2 0.000 0.000 0.616
H3 0.000 1.043 -1.361
H4 0.000 -1.043 -1.361
H5 0.000 0.844 1.167
H6 0.000 -0.844 1.167

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40041.19111.19112.12652.1265
N21.40042.23452.23451.00841.0084
H31.19112.23452.08512.53543.1543
H41.19112.23452.08513.15432.5354
H52.12651.00842.53543.15431.6887
H62.12651.00843.15432.53541.6887

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.141 B1 N2 H6 123.141
N2 B1 H3 118.918 N2 B1 H4 118.918
H3 B1 H4 122.164 H5 N2 H6 113.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability