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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CISD/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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-81.856086
Energy at 298.15K-81.860371
HF Energy-81.528221
Nuclear repulsion energy32.347938
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 CISD/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 3695 3695 30.08      
2 A1 2633 2633 105.29      
3 A1 1694 1694 83.38      
4 A1 1392 1392 80.78      
5 A1 1182 1182 2.11      
6 A2 864 864 0.00      
7 B1 1052 1052 32.38      
8 B1 622 622 187.20      
9 B2 3792 3792 33.44      
10 B2 2710 2710 173.03      
11 B2 1165 1165 37.68      
12 B2 756 756 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 10777.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10777.7 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 CISD/daug-cc-pVTZ
ABC
4.69004 0.92065 0.76958

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.612
H3 0.000 1.041 -1.355
H4 0.000 -1.041 -1.355
H5 0.000 0.837 1.159
H6 0.000 -0.837 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39011.18971.18972.10982.1098
N21.39012.22512.22510.99960.9996
H31.18972.22512.08112.52173.1373
H41.18972.22512.08113.13732.5217
H52.10980.99962.52173.13731.6739
H62.10980.99963.13732.52171.6739

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.150 B1 N2 H6 123.150
N2 B1 H3 118.998 N2 B1 H4 118.998
H3 B1 H4 122.004 H5 N2 H6 113.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability