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' |
3280 |
2980 |
56.37 |
|
|
|
2 |
A' |
3237 |
2941 |
17.34 |
|
|
|
3 |
A' |
3221 |
2927 |
20.01 |
|
|
|
4 |
A' |
3193 |
2900 |
40.98 |
|
|
|
5 |
A' |
1640 |
1490 |
1.02 |
|
|
|
6 |
A' |
1602 |
1456 |
2.50 |
|
|
|
7 |
A' |
1389 |
1262 |
4.31 |
|
|
|
8 |
A' |
1309 |
1189 |
0.80 |
|
|
|
9 |
A' |
1077 |
979 |
6.71 |
|
|
|
10 |
A' |
1003 |
912 |
0.14 |
|
|
|
11 |
A' |
911 |
827 |
6.20 |
|
|
|
12 |
A' |
772 |
702 |
5.04 |
|
|
|
13 |
A' |
591 |
537 |
3.69 |
|
|
|
14 |
A' |
122 |
111 |
1.78 |
|
|
|
15 |
A" |
3274 |
2975 |
6.77 |
|
|
|
16 |
A" |
3219 |
2924 |
87.28 |
|
|
|
17 |
A" |
1612 |
1465 |
0.02 |
|
|
|
18 |
A" |
1428 |
1297 |
3.60 |
|
|
|
19 |
A" |
1368 |
1243 |
16.16 |
|
|
|
20 |
A" |
1318 |
1198 |
7.36 |
|
|
|
21 |
A" |
1129 |
1026 |
0.03 |
|
|
|
22 |
A" |
1047 |
951 |
0.45 |
|
|
|
23 |
A" |
892 |
810 |
0.05 |
|
|
|
24 |
A" |
750 |
682 |
4.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19692.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 17890.7 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 |
S |
0.017 |
|
|
|
2 |
C |
-0.288 |
|
|
|
3 |
C |
-0.288 |
|
|
|
4 |
C |
-0.205 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.133 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.669 |
-2.148 |
0.000 |
2.250 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.674 |
-0.346 |
0.000 |
y |
-0.346 |
-35.299 |
0.000 |
z |
0.000 |
0.000 |
-30.178 |
|
Traceless |
| x | y | z |
x |
-0.935 |
-0.346 |
0.000 |
y |
-0.346 |
-3.374 |
0.000 |
z |
0.000 |
0.000 |
4.309 |
|
Polar |
3z2-r2 | 8.618 |
x2-y2 | 1.626 |
xy | -0.346 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.567 |
0.749 |
0.000 |
y |
0.749 |
7.686 |
0.000 |
z |
0.000 |
0.000 |
7.300 |
<r2> (average value of r
2) Å
2
<r2> |
93.291 |
(<r2>)1/2 |
9.659 |