Vibrational Frequencies calculated at BLYP/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 |
A' |
3147 |
3137 |
0.94 |
|
|
|
2 |
A' |
3096 |
3086 |
9.95 |
|
|
|
3 |
A' |
3059 |
3050 |
2.00 |
|
|
|
4 |
A' |
1603 |
1598 |
3.90 |
|
|
|
5 |
A' |
1370 |
1366 |
14.35 |
|
|
|
6 |
A' |
1236 |
1233 |
1.25 |
|
|
|
7 |
A' |
1043 |
1040 |
72.70 |
|
|
|
8 |
A' |
974 |
971 |
14.87 |
|
|
|
9 |
A' |
962 |
959 |
30.97 |
|
|
|
10 |
A' |
927 |
924 |
13.26 |
|
|
|
11 |
A' |
669 |
667 |
61.99 |
|
|
|
12 |
A' |
567 |
565 |
0.57 |
|
|
|
13 |
A' |
461 |
459 |
1.13 |
|
|
|
14 |
A' |
281 |
280 |
0.71 |
|
|
|
15 |
A' |
192 |
192 |
2.13 |
|
|
|
16 |
A' |
93 |
93 |
0.39 |
|
|
|
17 |
A" |
3146 |
3137 |
0.75 |
|
|
|
18 |
A" |
3091 |
3082 |
2.91 |
|
|
|
19 |
A" |
3059 |
3050 |
6.67 |
|
|
|
20 |
A" |
1594 |
1589 |
12.33 |
|
|
|
21 |
A" |
1366 |
1362 |
1.63 |
|
|
|
22 |
A" |
1218 |
1215 |
14.04 |
|
|
|
23 |
A" |
967 |
964 |
1.69 |
|
|
|
24 |
A" |
948 |
946 |
39.55 |
|
|
|
25 |
A" |
923 |
920 |
3.13 |
|
|
|
26 |
A" |
551 |
549 |
4.85 |
|
|
|
27 |
A" |
536 |
535 |
7.26 |
|
|
|
28 |
A" |
456 |
455 |
6.32 |
|
|
|
29 |
A" |
235 |
235 |
4.56 |
|
|
|
30 |
A" |
159 |
159 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18965.5 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 18908.6 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.546 |
|
|
|
2 |
O |
-0.495 |
|
|
|
3 |
C |
-0.142 |
|
|
|
4 |
C |
-0.142 |
|
|
|
5 |
C |
-0.224 |
|
|
|
6 |
C |
-0.224 |
|
|
|
7 |
H |
0.094 |
|
|
|
8 |
H |
0.094 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
H |
0.118 |
|
|
|
11 |
H |
0.128 |
|
|
|
12 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.719 |
-1.765 |
0.000 |
3.241 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.065 |
-0.165 |
0.000 |
y |
-0.165 |
-42.733 |
0.000 |
z |
0.000 |
0.000 |
-38.343 |
|
Traceless |
| x | y | z |
x |
-5.527 |
-0.165 |
0.000 |
y |
-0.165 |
-0.529 |
0.000 |
z |
0.000 |
0.000 |
6.056 |
|
Polar |
3z2-r2 | 12.113 |
x2-y2 | -3.332 |
xy | -0.165 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.723 |
0.845 |
0.000 |
y |
0.845 |
9.589 |
0.000 |
z |
0.000 |
0.000 |
14.363 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |