Vibrational Frequencies calculated at B3LYP/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3142 |
3037 |
2.71 |
|
|
|
2 |
A1 |
3015 |
2914 |
20.80 |
|
|
|
3 |
A1 |
1494 |
1444 |
0.10 |
|
|
|
4 |
A1 |
1402 |
1355 |
2.92 |
|
|
|
5 |
A1 |
1290 |
1247 |
134.35 |
|
|
|
6 |
A1 |
1017 |
983 |
6.75 |
|
|
|
7 |
A1 |
708 |
685 |
0.26 |
|
|
|
8 |
A1 |
375 |
363 |
0.70 |
|
|
|
9 |
A2 |
3049 |
2947 |
0.00 |
|
|
|
10 |
A2 |
1467 |
1418 |
0.00 |
|
|
|
11 |
A2 |
924 |
893 |
0.00 |
|
|
|
12 |
A2 |
85 |
82 |
0.00 |
|
|
|
13 |
B1 |
3056 |
2954 |
19.17 |
|
|
|
14 |
B1 |
1490 |
1440 |
18.16 |
|
|
|
15 |
B1 |
1077 |
1041 |
0.03 |
|
|
|
16 |
B1 |
449 |
434 |
1.74 |
|
|
|
17 |
B1 |
159 |
154 |
0.64 |
|
|
|
18 |
B2 |
3141 |
3036 |
10.09 |
|
|
|
19 |
B2 |
3006 |
2906 |
1.75 |
|
|
|
20 |
B2 |
1460 |
1411 |
6.52 |
|
|
|
21 |
B2 |
1390 |
1344 |
18.17 |
|
|
|
22 |
B2 |
1214 |
1173 |
10.02 |
|
|
|
23 |
B2 |
931 |
900 |
3.70 |
|
|
|
24 |
B2 |
388 |
375 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17864.3 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 17267.7 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.033 |
|
|
|
2 |
S |
-0.183 |
|
|
|
3 |
C |
-0.249 |
|
|
|
4 |
C |
-0.249 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.102 |
|
|
|
8 |
H |
0.102 |
|
|
|
9 |
H |
0.102 |
|
|
|
10 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.879 |
2.879 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.534 |
0.000 |
0.000 |
y |
0.000 |
-32.665 |
0.000 |
z |
0.000 |
0.000 |
-33.548 |
|
Traceless |
| x | y | z |
x |
0.573 |
0.000 |
0.000 |
y |
0.000 |
0.376 |
0.000 |
z |
0.000 |
0.000 |
-0.949 |
|
Polar |
3z2-r2 | -1.898 |
x2-y2 | 0.131 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.756 |
0.000 |
0.000 |
y |
0.000 |
7.868 |
0.000 |
z |
0.000 |
0.000 |
11.050 |
<r2> (average value of r
2) Å
2
<r2> |
115.137 |
(<r2>)1/2 |
10.730 |