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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD(T)/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 CCSD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-81.819498
Energy at 298.15K-81.823738
HF Energy-81.505003
Nuclear repulsion energy31.928995
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)/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 3576 3576        
2 A1 2560 2560        
3 A1 1641 1641        
4 A1 1334 1334        
5 A1 1137 1137        
6 A2 846 846        
7 B1 999 999        
8 B1 595 595        
9 B2 3684 3684        
10 B2 2637 2637        
11 B2 1121 1121        
12 B2 723 723        

Unscaled Zero Point Vibrational Energy (zpe) 10425.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10425.6 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 CCSD(T)/daug-cc-pVDZ
ABC
4.53409 0.90000 0.75094

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.788
N2 0.000 0.000 0.619
H3 0.000 1.060 -1.368
H4 0.000 -1.060 -1.368
H5 0.000 0.850 1.173
H6 0.000 -0.850 1.173

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40661.20771.20772.13692.1369
N21.40662.25112.25111.01441.0144
H31.20772.25112.11902.54893.1777
H41.20772.25112.11903.17772.5489
H52.13691.01442.54893.17771.6994
H62.13691.01443.17772.54891.6994

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.106 B1 N2 H6 123.106
N2 B1 H3 118.680 N2 B1 H4 118.680
H3 B1 H4 122.641 H5 N2 H6 113.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability