return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for BH2NH2 (Boranamine)

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

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)=FULL/6-31G*
 hartrees
Energy at 0K-81.770447
Energy at 298.15K-81.774709
HF Energy-81.488403
Nuclear repulsion energy32.110454
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)=FULL/6-31G*
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 3584 3479        
2 A1 2616 2539        
3 A1 1688 1639        
4 A1 1383 1342        
5 A1 1177 1143        
6 A2 877 852        
7 B1 1015 985        
8 B1 613 595        
9 B2 3681 3573        
10 B2 2697 2618        
11 B2 1148 1115        
12 B2 747 725        

Unscaled Zero Point Vibrational Energy (zpe) 10613.2 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 10302.3 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)=FULL/6-31G*
ABC
4.59445 0.91190 0.76088

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.781
N2 0.000 0.000 0.614
H3 0.000 1.049 -1.363
H4 0.000 -1.049 -1.363
H5 0.000 0.848 1.169
H6 0.000 -0.848 1.169

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39491.19991.19992.12662.1266
N21.39492.23802.23801.01361.0136
H31.19992.23802.09882.54003.1640
H41.19992.23802.09883.16402.5400
H52.12661.01362.54003.16401.6960
H62.12661.01363.16402.54001.6960

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.217 B1 N2 H6 123.217
N2 B1 H3 119.004 N2 B1 H4 119.004
H3 B1 H4 121.992 H5 N2 H6 113.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability