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: HF/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/daug-cc-pVDZ
 hartrees
Energy at 0K-81.505907
Energy at 298.15K-81.510221
HF Energy-81.505907
Nuclear repulsion energy32.313536
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 HF/daug-cc-pVDZ
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 3812 3477 31.01 110.20 0.08 0.15
2 A1 2646 2413 134.40 159.07 0.06 0.12
3 A1 1764 1609 94.32 3.33 0.60 0.75
4 A1 1412 1288 101.07 6.86 0.01 0.02
5 A1 1203 1097 6.83 11.03 0.21 0.34
6 A2 860 784 0.00 0.75 0.75 0.86
7 B1 1090 995 44.04 0.04 0.75 0.86
8 B1 615 561 214.12 0.12 0.75 0.86
9 B2 3918 3573 35.48 44.52 0.75 0.86
10 B2 2709 2471 222.70 42.60 0.75 0.86
11 B2 1205 1099 44.88 0.27 0.75 0.86
12 B2 783 714 1.25 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11008.8 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 10040.1 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 HF/daug-cc-pVDZ
ABC
4.67348 0.91758 0.76699

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVDZ

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 0.614
H3 0.000 1.045 -1.364
H4 0.000 -1.045 -1.364
H5 0.000 0.835 1.157
H6 0.000 -0.835 1.157

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.39111.19861.19862.10682.1068
N21.39112.23722.23720.99630.9963
H31.19862.23722.08992.53003.1452
H41.19862.23722.08993.14522.5300
H52.10680.99632.53003.14521.6704
H62.10680.99633.14522.53001.6704

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 123.035 B1 N2 H6 123.035
N2 B1 H3 119.331 N2 B1 H4 119.331
H3 B1 H4 121.338 H5 N2 H6 113.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.027      
2 N -0.263      
3 H 0.193      
4 H 0.193      
5 H -0.075      
6 H -0.075      


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 1.657 1.657
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.985 0.000 0.000
y 0.000 -13.369 0.000
z 0.000 0.000 -13.386
Traceless
 xyz
x -1.607 0.000 0.000
y 0.000 0.816 0.000
z 0.000 0.000 0.791
Polar
3z2-r21.582
x2-y2-1.616
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.069 0.000 0.000
y 0.000 3.665 0.000
z 0.000 0.000 4.252


<r2> (average value of r2) Å2
<r2> 24.327
(<r2>)1/2 4.932