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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-81.789737
Energy at 298.15K-81.794009
HF Energy-81.507002
Nuclear repulsion energy32.181218
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 QCISD/6-311G*
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 3629 3474 21.18      
2 A1 2554 2446 91.57      
3 A1 1722 1649 75.79      
4 A1 1369 1311 51.58      
5 A1 1157 1108 0.07      
6 A2 882 844 0.00      
7 B1 1012 969 24.59      
8 B1 608 582 245.30      
9 B2 3727 3568 17.69      
10 B2 2632 2520 165.40      
11 B2 1160 1111 41.31      
12 B2 758 726 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 10605.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 10153.4 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 QCISD/6-311G*
ABC
4.59966 0.91523 0.76334

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.614
H3 0.000 1.051 -1.362
H4 0.000 -1.051 -1.362
H5 0.000 0.844 1.163
H6 0.000 -0.844 1.163

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39301.20201.20202.11772.1177
N21.39302.23792.23791.00721.0072
H31.20202.23792.10272.53313.1572
H41.20202.23792.10273.15722.5331
H52.11771.00722.53313.15721.6888
H62.11771.00723.15722.53311.6888

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.034 B1 N2 H6 123.034
N2 B1 H3 118.993 N2 B1 H4 118.993
H3 B1 H4 122.014 H5 N2 H6 113.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability