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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-81.760435
Energy at 298.15K-81.764695
HF Energy-81.488420
Nuclear repulsion energy32.098306
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 MP4/6-31G*
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 3594 3431        
2 A1 2626 2507        
3 A1 1689 1613        
4 A1 1382 1319        
5 A1 1178 1125        
6 A2 882 842        
7 B1 1019 973        
8 B1 607 579        
9 B2 3695 3528        
10 B2 2710 2587        
11 B2 1150 1098        
12 B2 748 714        

Unscaled Zero Point Vibrational Energy (zpe) 10639.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10158.2 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 MP4/6-31G*
ABC
4.59505 0.91052 0.75993

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.782
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
B11.39651.19951.19952.12732.1273
N21.39652.23872.23871.01321.0132
H31.19952.23872.09872.54013.1641
H41.19952.23872.09873.16412.5401
H52.12731.01322.54013.16411.6958
H62.12731.01323.16412.54011.6958

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.185 B1 N2 H6 123.185
N2 B1 H3 118.976 N2 B1 H4 118.976
H3 B1 H4 122.048 H5 N2 H6 113.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability