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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B97D3/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G*
 hartrees
Energy at 0K-81.540254
Energy at 298.15K-81.544547
HF Energy-81.540254
Nuclear repulsion energy31.823387
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 B97D3/3-21G*
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 3429 3429 11.01 114.58 0.12 0.22
2 A1 2553 2553 77.25 90.20 0.12 0.21
3 A1 1673 1673 53.14 10.41 0.66 0.80
4 A1 1330 1330 38.75 8.55 0.04 0.08
5 A1 1132 1132 0.49 14.81 0.63 0.78
6 A2 855 855 0.00 0.33 0.75 0.86
7 B1 977 977 38.90 0.26 0.75 0.86
8 B1 721 721 257.35 0.01 0.75 0.86
9 B2 3521 3521 10.31 74.03 0.75 0.86
10 B2 2636 2636 158.37 34.99 0.75 0.86
11 B2 1131 1131 40.39 2.03 0.75 0.86
12 B2 735 735 0.08 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10346.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10346.2 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 B97D3/3-21G*
ABC
4.54407 0.89279 0.74618

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.791
N2 0.000 0.000 0.620
H3 0.000 1.054 -1.375
H4 0.000 -1.054 -1.375
H5 0.000 0.855 1.180
H6 0.000 -0.855 1.180

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.41111.20451.20452.14802.1480
N21.41112.25612.25611.02161.0216
H31.20452.25612.10712.56233.1886
H41.20452.25612.10713.18862.5623
H52.14801.02162.56233.18861.7095
H62.14801.02163.18862.56231.7095

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.211 B1 N2 H6 123.211
N2 B1 H3 118.996 N2 B1 H4 118.996
H3 B1 H4 122.008 H5 N2 H6 113.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.136      
2 N -0.711      
3 H -0.017      
4 H -0.017      
5 H 0.304      
6 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.407 2.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.636 0.000 0.000
y 0.000 -12.998 0.000
z 0.000 0.000 -12.979
Traceless
 xyz
x -1.647 0.000 0.000
y 0.000 0.810 0.000
z 0.000 0.000 0.838
Polar
3z2-r21.676
x2-y2-1.638
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.475 0.000 0.000
y 0.000 2.897 0.000
z 0.000 0.000 3.871


<r2> (average value of r2) Å2
<r2> 24.520
(<r2>)1/2 4.952