Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
3199 |
3144 |
1.09 |
|
|
|
2 |
A' |
3141 |
3087 |
10.93 |
|
|
|
3 |
A' |
3102 |
3048 |
2.05 |
|
|
|
4 |
A' |
1627 |
1599 |
3.96 |
|
|
|
5 |
A' |
1379 |
1355 |
14.09 |
|
|
|
6 |
A' |
1248 |
1227 |
1.56 |
|
|
|
7 |
A' |
1044 |
1026 |
84.06 |
|
|
|
8 |
A' |
981 |
965 |
17.92 |
|
|
|
9 |
A' |
958 |
942 |
51.65 |
|
|
|
10 |
A' |
916 |
900 |
19.76 |
|
|
|
11 |
A' |
674 |
662 |
72.48 |
|
|
|
12 |
A' |
593 |
583 |
1.36 |
|
|
|
13 |
A' |
469 |
461 |
0.30 |
|
|
|
14 |
A' |
288 |
283 |
1.11 |
|
|
|
15 |
A' |
195 |
192 |
2.35 |
|
|
|
16 |
A' |
84 |
82 |
0.63 |
|
|
|
17 |
A" |
3199 |
3144 |
1.25 |
|
|
|
18 |
A" |
3136 |
3082 |
3.28 |
|
|
|
19 |
A" |
3101 |
3048 |
6.56 |
|
|
|
20 |
A" |
1617 |
1590 |
15.08 |
|
|
|
21 |
A" |
1375 |
1352 |
1.12 |
|
|
|
22 |
A" |
1228 |
1207 |
12.71 |
|
|
|
23 |
A" |
972 |
955 |
0.31 |
|
|
|
24 |
A" |
948 |
932 |
50.72 |
|
|
|
25 |
A" |
912 |
897 |
5.08 |
|
|
|
26 |
A" |
586 |
576 |
5.80 |
|
|
|
27 |
A" |
538 |
529 |
6.65 |
|
|
|
28 |
A" |
462 |
454 |
6.91 |
|
|
|
29 |
A" |
237 |
233 |
5.42 |
|
|
|
30 |
A" |
151 |
149 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19180.7 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 18850.8 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.640 |
|
|
|
2 |
O |
-0.672 |
|
|
|
3 |
C |
-0.208 |
|
|
|
4 |
C |
-0.208 |
|
|
|
5 |
C |
-0.297 |
|
|
|
6 |
C |
-0.297 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.168 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.193 |
|
|
|
12 |
H |
0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.003 |
-1.841 |
0.000 |
3.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.412 |
-0.088 |
0.000 |
y |
-0.088 |
-42.971 |
0.000 |
z |
0.000 |
0.000 |
-37.798 |
|
Traceless |
| x | y | z |
x |
-6.028 |
-0.088 |
0.000 |
y |
-0.088 |
-0.866 |
0.000 |
z |
0.000 |
0.000 |
6.894 |
|
Polar |
3z2-r2 | 13.788 |
x2-y2 | -3.442 |
xy | -0.088 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.227 |
0.723 |
0.000 |
y |
0.723 |
10.042 |
0.000 |
z |
0.000 |
0.000 |
14.527 |
<r2> (average value of r
2) Å
2
<r2> |
199.421 |
(<r2>)1/2 |
14.122 |