Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3521 |
3200 |
9.54 |
165.95 |
0.10 |
0.18 |
2 |
A1 |
1869 |
1698 |
11.72 |
9.59 |
0.45 |
0.62 |
3 |
A1 |
1696 |
1541 |
0.36 |
6.84 |
0.40 |
0.57 |
4 |
B1 |
1034 |
940 |
158.06 |
0.42 |
0.75 |
0.86 |
5 |
B2 |
3611 |
3281 |
0.03 |
135.35 |
0.75 |
0.86 |
6 |
B2 |
1442 |
1310 |
1.00 |
0.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6587.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5984.9 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.118 |
|
|
|
2 |
N |
-0.363 |
|
|
|
3 |
H |
0.123 |
|
|
|
4 |
H |
0.123 |
|
|
|
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 |
-3.591 |
3.591 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.203 |
0.000 |
0.000 |
y |
0.000 |
-11.494 |
0.000 |
z |
0.000 |
0.000 |
-12.364 |
|
Traceless |
| x | y | z |
x |
-0.274 |
0.000 |
0.000 |
y |
0.000 |
0.790 |
0.000 |
z |
0.000 |
0.000 |
-0.515 |
|
Polar |
3z2-r2 | -1.031 |
x2-y2 | -0.709 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.825 |
0.000 |
0.000 |
y |
0.000 |
2.370 |
0.000 |
z |
0.000 |
0.000 |
3.352 |
<r2> (average value of r
2) Å
2
<r2> |
16.363 |
(<r2>)1/2 |
4.045 |