Vibrational Frequencies calculated at HF/CEP-121G
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' |
3410 |
3112 |
1.67 |
|
|
|
2 |
A' |
3365 |
3070 |
9.03 |
|
|
|
3 |
A' |
3288 |
3000 |
5.61 |
|
|
|
4 |
A' |
1769 |
1614 |
3.82 |
|
|
|
5 |
A' |
1516 |
1383 |
34.04 |
|
|
|
6 |
A' |
1397 |
1274 |
7.83 |
|
|
|
7 |
A' |
1157 |
1056 |
74.22 |
|
|
|
8 |
A' |
1128 |
1030 |
3.23 |
|
|
|
9 |
A' |
1066 |
973 |
38.30 |
|
|
|
10 |
A' |
767 |
700 |
68.83 |
|
|
|
11 |
A' |
700 |
639 |
5.40 |
|
|
|
12 |
A' |
636 |
581 |
6.43 |
|
|
|
13 |
A' |
470 |
429 |
0.42 |
|
|
|
14 |
A' |
280 |
255 |
5.65 |
|
|
|
15 |
A' |
205 |
187 |
6.86 |
|
|
|
16 |
A' |
92 |
84 |
2.50 |
|
|
|
17 |
A" |
3410 |
3111 |
5.61 |
|
|
|
18 |
A" |
3362 |
3068 |
15.34 |
|
|
|
19 |
A" |
3288 |
3000 |
6.08 |
|
|
|
20 |
A" |
1757 |
1603 |
12.87 |
|
|
|
21 |
A" |
1513 |
1380 |
0.72 |
|
|
|
22 |
A" |
1375 |
1254 |
47.73 |
|
|
|
23 |
A" |
1155 |
1054 |
32.47 |
|
|
|
24 |
A" |
1114 |
1016 |
9.65 |
|
|
|
25 |
A" |
1058 |
966 |
39.88 |
|
|
|
26 |
A" |
698 |
637 |
0.03 |
|
|
|
27 |
A" |
646 |
589 |
18.81 |
|
|
|
28 |
A" |
467 |
426 |
7.84 |
|
|
|
29 |
A" |
253 |
230 |
13.17 |
|
|
|
30 |
A" |
126 |
115 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20731.6 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 18917.6 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.700 |
|
|
|
2 |
O |
-0.723 |
|
|
|
3 |
C |
-0.360 |
|
|
|
4 |
C |
-0.360 |
|
|
|
5 |
C |
-0.232 |
|
|
|
6 |
C |
-0.232 |
|
|
|
7 |
H |
0.208 |
|
|
|
8 |
H |
0.208 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.163 |
|
|
|
11 |
H |
0.232 |
|
|
|
12 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.258 |
-2.304 |
0.000 |
4.841 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.787 |
-1.187 |
0.000 |
y |
-1.187 |
-42.784 |
0.000 |
z |
0.000 |
0.000 |
-34.821 |
|
Traceless |
| x | y | z |
x |
-8.985 |
-1.187 |
0.000 |
y |
-1.187 |
-1.480 |
0.000 |
z |
0.000 |
0.000 |
10.465 |
|
Polar |
3z2-r2 | 20.929 |
x2-y2 | -5.003 |
xy | -1.187 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.152 |
1.132 |
0.000 |
y |
1.132 |
9.501 |
0.000 |
z |
0.000 |
0.000 |
12.260 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |