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All results from a given calculation for BH2NH2 (Boranamine)

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-15.119120
Energy at 298.15K-15.123450
HF Energy-15.119120
Nuclear repulsion energy18.660539
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 B3LYP/CEP-121G
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 3544 3453 8.16 128.43 0.14 0.24
2 A1 2540 2475 98.77 144.09 0.13 0.22
3 A1 1679 1636 77.53 5.99 0.74 0.85
4 A1 1322 1289 61.79 9.88 0.00 0.00
5 A1 1134 1106 0.32 13.96 0.59 0.74
6 A2 844 823 0.00 1.65 0.75 0.86
7 B1 1017 991 35.69 1.31 0.75 0.86
8 B1 740 721 287.41 0.17 0.75 0.86
9 B2 3659 3566 5.95 67.06 0.75 0.86
10 B2 2628 2561 213.75 53.55 0.75 0.86
11 B2 1156 1127 52.74 0.85 0.75 0.86
12 B2 754 734 0.08 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10508.2 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10240.3 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 B3LYP/CEP-121G
ABC
4.58355 0.89991 0.75222

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

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 0.619
H3 0.000 1.049 -1.372
H4 0.000 -1.049 -1.372
H5 0.000 0.851 1.170
H6 0.000 -0.851 1.170

Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6
B11.40591.20181.20182.13352.1335
N21.40592.25132.25131.01331.0133
H31.20182.25132.09862.55023.1739
H41.20182.25132.09863.17392.5502
H52.13351.01332.55023.17391.7014
H62.13351.01333.17392.55021.7014

picture of Boranamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H5 122.915 B1 N2 H6 122.915
N2 B1 H3 119.180 N2 B1 H4 119.180
H3 B1 H4 121.641 H5 N2 H6 114.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.012      
2 N -0.556      
3 H -0.023      
4 H -0.023      
5 H 0.295      
6 H 0.295      


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 2.091 2.091
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.023 0.000 0.000
y 0.000 -13.064 0.000
z 0.000 0.000 -13.126
Traceless
 xyz
x -1.928 0.000 0.000
y 0.000 1.010 0.000
z 0.000 0.000 0.917
Polar
3z2-r21.835
x2-y2-1.959
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.011 0.000 0.000
y 0.000 3.255 0.000
z 0.000 0.000 4.178


<r2> (average value of r2) Å2
<r2> 22.509
(<r2>)1/2 4.744