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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-81.930286
Energy at 298.15K-81.934564
HF Energy-81.527952
Nuclear repulsion energy32.305058
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=FULL/aug-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 3627 3516        
2 A1 2598 2518        
3 A1 1664 1613        
4 A1 1369 1327        
5 A1 1165 1129        
6 A2 865 838        
7 B1 1020 989        
8 B1 632 613        
9 B2 3709 3595        
10 B2 2682 2600        
11 B2 1130 1095        
12 B2 732 709        

Unscaled Zero Point Vibrational Energy (zpe) 10596.0 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 10270.7 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 MP4=FULL/aug-cc-pVTZ
ABC
4.66615 0.91999 0.76848

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

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 0.612
H3 0.000 1.042 -1.352
H4 0.000 -1.042 -1.352
H5 0.000 0.840 1.161
H6 0.000 -0.840 1.161

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39131.18911.18912.11442.1144
N21.39132.22302.22301.00361.0036
H31.18912.22302.08482.52073.1396
H41.18912.22302.08483.13962.5207
H52.11441.00362.52073.13961.6801
H62.11441.00363.13962.52071.6801

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.171 B1 N2 H6 123.171
N2 B1 H3 118.764 N2 B1 H4 118.764
H3 B1 H4 122.472 H5 N2 H6 113.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability