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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-81.757823
Energy at 298.15K-81.762106
HF Energy-81.488721
Nuclear repulsion energy32.222564
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 MP3=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 3651 3426 28.73      
2 A1 2652 2488 92.26      
3 A1 1709 1603 90.81      
4 A1 1407 1320 56.04      
5 A1 1193 1119 0.37      
6 A2 884 829 0.00      
7 B1 1039 975 36.84      
8 B1 623 585 254.93      
9 B2 3747 3515 25.20      
10 B2 2734 2566 161.43      
11 B2 1163 1092 42.30      
12 B2 758 712 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 10779.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 10114.7 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 MP3=FULL/6-31G*
ABC
4.63000 0.91778 0.76595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.612
H3 0.000 1.045 -1.361
H4 0.000 -1.045 -1.361
H5 0.000 0.845 1.164
H6 0.000 -0.845 1.164

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39001.19681.19682.11822.1182
N21.39002.23252.23251.00941.0094
H31.19682.23252.09072.53323.1542
H41.19682.23252.09073.15422.5332
H52.11821.00942.53323.15421.6894
H62.11821.00943.15422.53321.6894

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.189 B1 N2 H6 123.189
N2 B1 H3 119.136 N2 B1 H4 119.136
H3 B1 H4 121.727 H5 N2 H6 113.622
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability