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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-81.223799
Energy at 298.15K-81.228167
HF Energy-81.042903
Nuclear repulsion energy31.946978
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/3-21G*
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 3541 3541 22.18      
2 A1 2616 2616 77.21      
3 A1 1758 1758 65.61      
4 A1 1398 1398 56.08      
5 A1 1185 1185 0.02      
6 A2 887 887 0.00      
7 B1 1018 1018 60.02      
8 B1 793 793 282.21      
9 B2 3631 3631 15.48      
10 B2 2695 2695 149.04      
11 B2 1188 1188 43.80      
12 B2 771 771 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 10740.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10740.0 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/3-21G*
ABC
4.58876 0.89822 0.75118

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.786
N2 0.000 0.000 0.620
H3 0.000 1.048 -1.377
H4 0.000 -1.048 -1.377
H5 0.000 0.852 1.172
H6 0.000 -0.852 1.172

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40601.20251.20252.13542.1354
N21.40602.25462.25461.01501.0150
H31.20252.25462.09512.55633.1785
H41.20252.25462.09513.17852.5563
H52.13541.01502.55633.17851.7033
H62.13541.01503.17852.55631.7033

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.962 B1 N2 H6 122.962
N2 B1 H3 119.411 N2 B1 H4 119.411
H3 B1 H4 121.179 H5 N2 H6 114.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability