Vibrational Frequencies calculated at HF/6-311G**
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' |
3282 |
2982 |
19.10 |
|
|
|
2 |
A' |
3256 |
2958 |
13.63 |
|
|
|
3 |
A' |
3157 |
2868 |
9.54 |
|
|
|
4 |
A' |
1601 |
1455 |
6.15 |
|
|
|
5 |
A' |
1523 |
1384 |
40.03 |
|
|
|
6 |
A' |
1501 |
1364 |
47.88 |
|
|
|
7 |
A' |
1244 |
1130 |
65.92 |
|
|
|
8 |
A' |
1174 |
1066 |
14.65 |
|
|
|
9 |
A' |
888 |
807 |
0.91 |
|
|
|
10 |
A' |
423 |
384 |
2.04 |
|
|
|
11 |
A" |
3208 |
2914 |
17.04 |
|
|
|
12 |
A" |
1591 |
1446 |
11.44 |
|
|
|
13 |
A" |
1146 |
1041 |
6.26 |
|
|
|
14 |
A" |
841 |
764 |
14.12 |
|
|
|
15 |
A" |
174 |
158 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12503.6 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 11359.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.231 |
|
|
|
2 |
C |
-0.215 |
|
|
|
3 |
S |
-0.075 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.948 |
2.214 |
0.000 |
2.949 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.402 |
-0.440 |
0.000 |
y |
-0.440 |
-25.785 |
0.000 |
z |
0.000 |
0.000 |
-26.674 |
|
Traceless |
| x | y | z |
x |
-1.172 |
-0.440 |
0.000 |
y |
-0.440 |
1.253 |
0.000 |
z |
0.000 |
0.000 |
-0.081 |
|
Polar |
3z2-r2 | -0.162 |
x2-y2 | -1.616 |
xy | -0.440 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.281 |
-2.221 |
0.000 |
y |
-2.221 |
6.834 |
0.000 |
z |
0.000 |
0.000 |
3.455 |
<r2> (average value of r
2) Å
2
<r2> |
74.028 |
(<r2>)1/2 |
8.604 |