Vibrational Frequencies calculated at LSDA/aug-cc-pVDZ
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 |
3695 |
3654 |
52.19 |
|
|
|
2 |
A |
3114 |
3079 |
10.84 |
|
|
|
3 |
A |
3014 |
2980 |
1.53 |
|
|
|
4 |
A |
2995 |
2961 |
4.63 |
|
|
|
5 |
A |
2969 |
2935 |
28.48 |
|
|
|
6 |
A |
2957 |
2924 |
36.17 |
|
|
|
7 |
A |
1723 |
1704 |
105.39 |
|
|
|
8 |
A |
1409 |
1393 |
24.58 |
|
|
|
9 |
A |
1404 |
1388 |
3.71 |
|
|
|
10 |
A |
1385 |
1370 |
5.76 |
|
|
|
11 |
A |
1255 |
1241 |
83.95 |
|
|
|
12 |
A |
1206 |
1192 |
18.36 |
|
|
|
13 |
A |
1169 |
1156 |
11.75 |
|
|
|
14 |
A |
1115 |
1102 |
117.41 |
|
|
|
15 |
A |
1082 |
1070 |
0.00 |
|
|
|
16 |
A |
1059 |
1047 |
5.55 |
|
|
|
17 |
A |
1001 |
990 |
14.66 |
|
|
|
18 |
A |
926 |
915 |
0.22 |
|
|
|
19 |
A |
892 |
882 |
0.31 |
|
|
|
20 |
A |
845 |
836 |
0.77 |
|
|
|
21 |
A |
777 |
768 |
7.21 |
|
|
|
22 |
A |
734 |
726 |
45.04 |
|
|
|
23 |
A |
721 |
713 |
0.85 |
|
|
|
24 |
A |
601 |
594 |
0.43 |
|
|
|
25 |
A |
471 |
466 |
0.27 |
|
|
|
26 |
A |
470 |
464 |
0.10 |
|
|
|
27 |
A |
425 |
420 |
88.99 |
|
|
|
28 |
A |
375 |
370 |
12.57 |
|
|
|
29 |
A |
226 |
223 |
3.87 |
|
|
|
30 |
A |
65 |
64 |
3.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20039.1 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 19812.6 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 LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.510 |
|
|
|
2 |
C |
0.054 |
|
|
|
3 |
C |
0.063 |
|
|
|
4 |
C |
0.715 |
|
|
|
5 |
C |
0.090 |
|
|
|
6 |
O |
-0.478 |
|
|
|
7 |
H |
-0.098 |
|
|
|
8 |
H |
-0.685 |
|
|
|
9 |
H |
-0.122 |
|
|
|
10 |
H |
-0.098 |
|
|
|
11 |
H |
-0.122 |
|
|
|
12 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.800 |
1.759 |
0.002 |
2.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.128 |
1.647 |
0.002 |
y |
1.647 |
-39.596 |
-0.000 |
z |
0.002 |
-0.000 |
-45.467 |
|
Traceless |
| x | y | z |
x |
-0.596 |
1.647 |
0.002 |
y |
1.647 |
4.701 |
-0.000 |
z |
0.002 |
-0.000 |
-4.105 |
|
Polar |
3z2-r2 | -8.210 |
x2-y2 | -3.532 |
xy | 1.647 |
xz | 0.002 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.475 |
-0.509 |
0.005 |
y |
-0.509 |
12.205 |
-0.003 |
z |
0.005 |
-0.003 |
8.113 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |