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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: CISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-81.768956
Energy at 298.15K-81.773249
HF Energy-81.507282
Nuclear repulsion energy32.289732
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/6-311G*
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 3694 3418 22.31      
2 A1 2594 2401 99.77      
3 A1 1745 1615 84.73      
4 A1 1392 1288 62.83      
5 A1 1177 1089 0.36      
6 A2 890 823 0.00      
7 B1 1039 961 31.95      
8 B1 616 570 254.65      
9 B2 3791 3507 20.80      
10 B2 2671 2471 177.24      
11 B2 1178 1090 44.28      
12 B2 769 712 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 10777.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 9972.2 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/6-311G*
ABC
4.63863 0.92052 0.76809

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.777
N2 0.000 0.000 0.612
H3 0.000 1.047 -1.359
H4 0.000 -1.047 -1.359
H5 0.000 0.841 1.159
H6 0.000 -0.841 1.159

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38881.19811.19812.11012.1101
N21.38882.23222.23221.00291.0029
H31.19812.23222.09372.52643.1470
H41.19812.23222.09373.14702.5264
H52.11011.00292.52643.14701.6818
H62.11011.00293.14702.52641.6818

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.021 B1 N2 H6 123.021
N2 B1 H3 119.100 N2 B1 H4 119.100
H3 B1 H4 121.800 H5 N2 H6 113.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability