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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B2PLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/STO-3G
 hartrees
Energy at 0K-80.848223
Energy at 298.15K-80.852499
HF Energy-80.815597
Nuclear repulsion energy32.253593
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 B2PLYP/STO-3G
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 3749 3749 30.37 61.61 0.12 0.22
2 A1 3023 3023 10.30 24.56 0.15 0.26
3 A1 1828 1828 37.83 12.04 0.74 0.85
4 A1 1543 1543 46.58 5.77 0.06 0.12
5 A1 1306 1306 0.55 16.67 0.58 0.73
6 A2 988 988 0.00 0.45 0.75 0.86
7 B1 1116 1116 70.54 0.25 0.75 0.86
8 B1 687 687 180.91 0.31 0.75 0.86
9 B2 3929 3929 3.90 36.96 0.75 0.86
10 B2 3168 3168 20.77 20.63 0.75 0.86
11 B2 1265 1265 32.87 3.50 0.75 0.86
12 B2 824 824 0.37 0.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11713.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11713.0 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 B2PLYP/STO-3G
ABC
4.68431 0.92718 0.77398

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.778
N2 0.000 0.000 0.602
H3 0.000 1.022 -1.344
H4 0.000 -1.022 -1.344
H5 0.000 0.860 1.182
H6 0.000 -0.860 1.182

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.37931.16891.16892.14062.1406
N21.37932.19832.19831.03811.0381
H31.16892.19832.04452.53213.1512
H41.16892.19832.04453.15122.5321
H52.14061.03812.53213.15121.7210
H62.14061.03813.15122.53211.7210

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 124.016 B1 N2 H6 124.016
N2 B1 H3 119.007 N2 B1 H4 119.007
H3 B1 H4 121.986 H5 N2 H6 111.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.177      
2 N -0.423      
3 H -0.074      
4 H -0.074      
5 H 0.197      
6 H 0.197      


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 2.255 2.255
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.801 0.000 0.000
y 0.000 -12.050 0.000
z 0.000 0.000 -12.229
Traceless
 xyz
x -0.661 0.000 0.000
y 0.000 0.465 0.000
z 0.000 0.000 0.197
Polar
3z2-r20.394
x2-y2-0.751
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.493 0.000 0.000
y 0.000 1.629 0.000
z 0.000 0.000 2.374


<r2> (average value of r2) Å2
<r2> 23.260
(<r2>)1/2 4.823