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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-81.802107
Energy at 298.15K-81.806387
HF Energy-81.503594
Nuclear repulsion energy32.275222
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/6-31+G**
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 3715 3461 28.31      
2 A1 2680 2497 109.97      
3 A1 1705 1589 93.74      
4 A1 1402 1306 78.76      
5 A1 1194 1113 1.86      
6 A2 870 810 0.00      
7 B1 1040 969 30.85      
8 B1 606 564 249.27      
9 B2 3821 3560 32.12      
10 B2 2763 2574 188.82      
11 B2 1170 1090 48.88      
12 B2 763 711 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 10864.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10121.4 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/6-31+G**
ABC
4.68491 0.91614 0.76629

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

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 1.038 -1.357
H4 0.000 -1.038 -1.357
H5 0.000 0.841 1.162
H6 0.000 -0.841 1.162

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39371.18781.18782.11642.1164
N21.39372.22742.22741.00391.0039
H31.18782.22742.07672.52683.1427
H41.18782.22742.07673.14272.5268
H52.11641.00392.52683.14271.6817
H62.11641.00393.14272.52681.6817

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.116 B1 N2 H6 123.116
N2 B1 H3 119.053 N2 B1 H4 119.053
H3 B1 H4 121.894 H5 N2 H6 113.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability