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 |
A' |
3420 |
3073 |
14.04 |
|
|
|
2 |
A' |
3377 |
3034 |
4.10 |
|
|
|
3 |
A' |
3337 |
2998 |
4.98 |
|
|
|
4 |
A' |
2922 |
2625 |
12.86 |
|
|
|
5 |
A' |
1836 |
1650 |
29.64 |
|
|
|
6 |
A' |
1569 |
1410 |
7.97 |
|
|
|
7 |
A' |
1432 |
1287 |
2.52 |
|
|
|
8 |
A' |
1191 |
1070 |
30.87 |
|
|
|
9 |
A' |
990 |
889 |
9.27 |
|
|
|
10 |
A' |
754 |
678 |
16.07 |
|
|
|
11 |
A' |
410 |
368 |
4.22 |
|
|
|
12 |
A" |
1115 |
1002 |
18.35 |
|
|
|
13 |
A" |
1043 |
937 |
53.88 |
|
|
|
14 |
A" |
664 |
596 |
11.91 |
|
|
|
15 |
A" |
252 |
226 |
20.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12155.1 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 10921.3 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 |
-0.382 |
|
|
|
2 |
C |
-0.304 |
|
|
|
3 |
S |
0.005 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
H |
0.218 |
|
|
|
7 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.133 |
0.559 |
0.000 |
1.264 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.296 |
-2.076 |
0.000 |
y |
-2.076 |
-23.302 |
0.000 |
z |
0.000 |
0.000 |
-29.767 |
|
Traceless |
| x | y | z |
x |
1.238 |
-2.076 |
0.000 |
y |
-2.076 |
4.229 |
0.000 |
z |
0.000 |
0.000 |
-5.468 |
|
Polar |
3z2-r2 | -10.935 |
x2-y2 | -1.994 |
xy | -2.076 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.726 |
1.279 |
0.000 |
y |
1.279 |
6.197 |
0.000 |
z |
0.000 |
0.000 |
2.655 |
<r2> (average value of r
2) Å
2
<r2> |
73.257 |
(<r2>)1/2 |
8.559 |