Vibrational Frequencies calculated at PBE1PBE/3-21G
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' |
3174 |
3048 |
3.96 |
107.44 |
0.74 |
0.85 |
2 |
A' |
3167 |
3042 |
6.21 |
96.24 |
0.72 |
0.84 |
3 |
A' |
3067 |
2946 |
4.39 |
193.10 |
0.00 |
0.00 |
4 |
A' |
1540 |
1479 |
34.40 |
3.26 |
0.75 |
0.86 |
5 |
A' |
1515 |
1455 |
5.16 |
31.53 |
0.72 |
0.84 |
6 |
A' |
1410 |
1354 |
23.89 |
2.31 |
0.47 |
0.64 |
7 |
A' |
1145 |
1099 |
94.25 |
6.15 |
0.38 |
0.55 |
8 |
A' |
1067 |
1025 |
32.74 |
6.89 |
0.61 |
0.76 |
9 |
A' |
993 |
954 |
13.57 |
8.56 |
0.73 |
0.84 |
10 |
A' |
660 |
634 |
13.43 |
22.06 |
0.11 |
0.20 |
11 |
A' |
372 |
358 |
6.57 |
1.34 |
0.33 |
0.49 |
12 |
A' |
304 |
291 |
0.91 |
1.37 |
0.73 |
0.84 |
13 |
A' |
236 |
226 |
0.62 |
0.13 |
0.61 |
0.76 |
14 |
A" |
3171 |
3045 |
1.96 |
30.49 |
0.75 |
0.86 |
15 |
A" |
3164 |
3039 |
0.11 |
10.64 |
0.75 |
0.86 |
16 |
A" |
3066 |
2944 |
2.83 |
0.04 |
0.75 |
0.86 |
17 |
A" |
1520 |
1460 |
1.19 |
41.31 |
0.75 |
0.86 |
18 |
A" |
1498 |
1438 |
18.78 |
4.37 |
0.75 |
0.86 |
19 |
A" |
1389 |
1334 |
14.26 |
3.22 |
0.75 |
0.86 |
20 |
A" |
965 |
927 |
7.44 |
6.70 |
0.75 |
0.86 |
21 |
A" |
932 |
895 |
5.78 |
0.88 |
0.75 |
0.86 |
22 |
A" |
684 |
657 |
29.38 |
12.36 |
0.75 |
0.86 |
23 |
A" |
299 |
287 |
5.30 |
3.11 |
0.75 |
0.86 |
24 |
A" |
182 |
175 |
0.02 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17758.2 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 17055.0 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.834 |
|
|
|
2 |
O |
-0.538 |
|
|
|
3 |
C |
-0.895 |
|
|
|
4 |
C |
-0.895 |
|
|
|
5 |
H |
0.235 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.259 |
|
|
|
8 |
H |
0.259 |
|
|
|
9 |
H |
0.252 |
|
|
|
10 |
H |
0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.158 |
-2.899 |
0.000 |
3.614 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.487 |
2.150 |
0.000 |
y |
2.150 |
-33.985 |
0.000 |
z |
0.000 |
0.000 |
-28.860 |
|
Traceless |
| x | y | z |
x |
-3.065 |
2.150 |
0.000 |
y |
2.150 |
-2.311 |
0.000 |
z |
0.000 |
0.000 |
5.375 |
|
Polar |
3z2-r2 | 10.751 |
x2-y2 | -0.502 |
xy | 2.150 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.119 |
-0.831 |
0.000 |
y |
-0.831 |
5.824 |
0.000 |
z |
0.000 |
0.000 |
6.363 |
<r2> (average value of r
2) Å
2
<r2> |
102.515 |
(<r2>)1/2 |
10.125 |