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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-81.737646
Energy at 298.15K-81.741930
HF Energy-81.488787
Nuclear repulsion energy32.215194
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 CISD/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 3668 3396 27.54      
2 A1 2658 2461 96.01      
3 A1 1720 1593 88.64      
4 A1 1406 1302 61.81      
5 A1 1195 1106 0.50      
6 A2 881 816 0.00      
7 B1 1047 969 41.52      
8 B1 620 574 257.32      
9 B2 3763 3484 24.30      
10 B2 2738 2535 173.48      
11 B2 1171 1084 43.61      
12 B2 762 706 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 10814.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 10012.4 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 CISD/6-31G*
ABC
4.63874 0.91592 0.76489

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.779
N2 0.000 0.000 0.613
H3 0.000 1.045 -1.362
H4 0.000 -1.045 -1.362
H5 0.000 0.844 1.165
H6 0.000 -0.844 1.165

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39181.19611.19612.11882.1188
N21.39182.23372.23371.00801.0080
H31.19612.23372.08942.53423.1539
H41.19612.23372.08943.15392.5342
H52.11881.00802.53423.15391.6870
H62.11881.00803.15392.53421.6870

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.195 B1 N2 H6 123.195
N2 B1 H3 119.144 N2 B1 H4 119.144
H3 B1 H4 121.712 H5 N2 H6 113.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability