return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-81.880138
Energy at 298.15K-81.884405
HF Energy-81.529781
Nuclear repulsion energy32.268762
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/Def2TZVPP
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 3639 3639 29.50      
2 A1 2598 2598 98.11      
3 A1 1667 1667 74.94      
4 A1 1375 1375 63.98      
5 A1 1169 1169 0.83      
6 A2 861 861 0.00      
7 B1 1027 1027 28.54      
8 B1 606 606 186.46      
9 B2 3739 3739 29.79      
10 B2 2676 2676 167.34      
11 B2 1152 1152 36.52      
12 B2 748 748 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 10627.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10627.7 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 QCISD/Def2TZVPP
ABC
4.65581 0.91743 0.76641

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.780
N2 0.000 0.000 0.613
H3 0.000 1.044 -1.357
H4 0.000 -1.044 -1.357
H5 0.000 0.840 1.161
H6 0.000 -0.840 1.161

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39241.19331.19332.11492.1149
N21.39242.22962.22961.00331.0033
H31.19332.22962.08872.52673.1454
H41.19332.22962.08873.14542.5267
H52.11491.00332.52673.14541.6801
H62.11491.00333.14542.52671.6801

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.144 B1 N2 H6 123.144
N2 B1 H3 118.940 N2 B1 H4 118.940
H3 B1 H4 122.119 H5 N2 H6 113.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability