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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-82.023432
Energy at 298.15K-82.027674
HF Energy-82.023432
Nuclear repulsion energy32.083804
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 BLYP/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 3480 3467 10.77 131.02 0.13 0.23
2 A1 2522 2512 90.58 126.37 0.11 0.20
3 A1 1611 1605 60.34 5.67 0.69 0.81
4 A1 1323 1318 44.22 6.15 0.03 0.05
5 A1 1130 1126 0.01 15.05 0.50 0.67
6 A2 858 854 0.00 1.96 0.75 0.86
7 B1 985 981 23.64 1.71 0.75 0.86
8 B1 602 600 188.89 0.01 0.75 0.86
9 B2 3566 3552 13.42 77.71 0.75 0.86
10 B2 2595 2585 165.13 51.89 0.75 0.86
11 B2 1115 1110 33.74 0.74 0.75 0.86
12 B2 735 732 0.10 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10260.6 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 10220.6 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 BLYP/6-311G**
ABC
4.59732 0.91034 0.75987

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.783
N2 0.000 0.000 0.613
H3 0.000 1.048 -1.363
H4 0.000 -1.048 -1.363
H5 0.000 0.849 1.172
H6 0.000 -0.849 1.172

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39611.19771.19772.13122.1312
N21.39612.23672.23671.01641.0164
H31.19772.23672.09592.54243.1660
H41.19772.23672.09593.16602.5424
H52.13121.01642.54243.16601.6982
H62.13121.01643.16602.54241.6982

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.342 B1 N2 H6 123.342
N2 B1 H3 118.961 N2 B1 H4 118.961
H3 B1 H4 122.079 H5 N2 H6 113.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.106      
2 N -0.378      
3 H -0.070      
4 H -0.070      
5 H 0.206      
6 H 0.206      


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 2.176 2.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.905 0.000 0.000
y 0.000 -13.418 0.000
z 0.000 0.000 -13.455
Traceless
 xyz
x -1.468 0.000 0.000
y 0.000 0.762 0.000
z 0.000 0.000 0.706
Polar
3z2-r21.412
x2-y2-1.487
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.175 0.000 0.000
y 0.000 3.573 0.000
z 0.000 0.000 4.479


<r2> (average value of r2) Å2
<r2> 24.494
(<r2>)1/2 4.949