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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CCSD/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 CCSD/6-31+G**
 hartrees
Energy at 0K-81.798228
Energy at 298.15K-81.802498
HF Energy-81.503457
Nuclear repulsion energy32.180473
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/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 3674 3431 26.62      
2 A1 2656 2481 107.87      
3 A1 1696 1584 86.10      
4 A1 1386 1294 76.41      
5 A1 1184 1106 1.61      
6 A2 862 805 0.00      
7 B1 1029 961 29.32      
8 B1 601 561 244.62      
9 B2 3782 3532 28.62      
10 B2 2737 2556 189.32      
11 B2 1164 1087 47.85      
12 B2 759 709 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10765.2 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 10052.5 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/6-31+G**
ABC
4.66136 0.91043 0.76167

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.783
N2 0.000 0.000 0.615
H3 0.000 1.041 -1.360
H4 0.000 -1.041 -1.360
H5 0.000 0.843 1.166
H6 0.000 -0.843 1.166

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39841.19021.19022.12332.1233
N21.39842.23302.23301.00681.0068
H31.19022.23302.08172.53373.1512
H41.19022.23302.08173.15122.5337
H52.12331.00682.53373.15121.6862
H62.12331.00683.15122.53371.6862

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.138 B1 N2 H6 123.138
N2 B1 H3 119.009 N2 B1 H4 119.009
H3 B1 H4 121.982 H5 N2 H6 113.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability