Vibrational Frequencies calculated at HF/6-31G*
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 |
3249 |
2919 |
9.88 |
77.21 |
0.18 |
0.31 |
2 |
A1 |
2649 |
2380 |
0.10 |
92.98 |
0.06 |
0.12 |
3 |
A1 |
926 |
832 |
7.77 |
7.48 |
0.18 |
0.30 |
4 |
A1 |
619 |
556 |
1.71 |
3.07 |
0.01 |
0.02 |
5 |
A1 |
189 |
170 |
28.89 |
3.06 |
0.70 |
0.83 |
6 |
A2 |
405 |
364 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
2646 |
2377 |
0.30 |
29.46 |
0.75 |
0.86 |
7 |
E |
2646 |
2377 |
0.30 |
29.46 |
0.75 |
0.86 |
8 |
E |
1436 |
1290 |
6.36 |
3.20 |
0.75 |
0.86 |
8 |
E |
1436 |
1290 |
6.36 |
3.20 |
0.75 |
0.86 |
9 |
E |
1116 |
1003 |
35.51 |
3.50 |
0.75 |
0.86 |
9 |
E |
1116 |
1003 |
35.51 |
3.50 |
0.75 |
0.86 |
10 |
E |
639 |
574 |
0.66 |
4.31 |
0.75 |
0.86 |
10 |
E |
639 |
574 |
0.66 |
4.31 |
0.75 |
0.86 |
11 |
E |
406 |
365 |
0.80 |
5.17 |
0.75 |
0.86 |
11 |
E |
406 |
365 |
0.80 |
5.17 |
0.75 |
0.86 |
12 |
E |
149 |
134 |
9.29 |
5.64 |
0.75 |
0.86 |
12 |
E |
149 |
134 |
9.29 |
5.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10409.9 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 9353.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.227 |
|
|
|
2 |
H |
0.339 |
|
|
|
3 |
C |
0.348 |
|
|
|
4 |
C |
0.348 |
|
|
|
5 |
C |
0.348 |
|
|
|
6 |
N |
-0.385 |
|
|
|
7 |
N |
-0.385 |
|
|
|
8 |
N |
-0.385 |
|
|
|
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 |
2.958 |
2.958 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.176 |
0.000 |
0.000 |
y |
0.000 |
-50.176 |
0.000 |
z |
0.000 |
0.000 |
-35.604 |
|
Traceless |
| x | y | z |
x |
-7.286 |
0.000 |
0.000 |
y |
0.000 |
-7.286 |
0.000 |
z |
0.000 |
0.000 |
14.572 |
|
Polar |
3z2-r2 | 29.143 |
x2-y2 | 0.000 |
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 |
7.365 |
0.000 |
0.000 |
y |
0.000 |
7.365 |
0.000 |
z |
0.000 |
0.000 |
4.360 |
<r2> (average value of r
2) Å
2
<r2> |
199.797 |
(<r2>)1/2 |
14.135 |