return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-81.914667
Energy at 298.15K-81.918965
HF Energy-81.526224
Nuclear repulsion energy32.392368
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/6-311+G(3df,2p)
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 3685 3685 29.37      
2 A1 2619 2619 102.10      
3 A1 1680 1680 85.94      
4 A1 1389 1389 73.15      
5 A1 1177 1177 0.94      
6 A2 871 871 0.00      
7 B1 1040 1040 29.63      
8 B1 639 639 186.08      
9 B2 3783 3783 34.03      
10 B2 2699 2699 163.76      
11 B2 1157 1157 36.77      
12 B2 755 755 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 10746.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10746.2 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 MP3=FULL/6-311+G(3df,2p)
ABC
4.68271 0.92606 0.77316

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.775
N2 0.000 0.000 0.610
H3 0.000 1.041 -1.352
H4 0.000 -1.041 -1.352
H5 0.000 0.838 1.158
H6 0.000 -0.838 1.158

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.38491.19001.19002.10692.1069
N21.38492.22092.22091.00161.0016
H31.19002.22092.08152.51813.1354
H41.19002.22092.08153.13542.5181
H52.10691.00162.51813.13541.6767
H62.10691.00163.13542.51811.6767

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.170 B1 N2 H6 123.170
N2 B1 H3 119.007 N2 B1 H4 119.007
H3 B1 H4 121.986 H5 N2 H6 113.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability