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' |
3386 |
3376 |
21.06 |
|
|
|
2 |
A' |
3089 |
3080 |
0.87 |
|
|
|
3 |
A' |
2995 |
2986 |
0.67 |
|
|
|
4 |
A' |
1545 |
1540 |
24.08 |
|
|
|
5 |
A' |
1422 |
1417 |
4.84 |
|
|
|
6 |
A' |
1302 |
1298 |
6.79 |
|
|
|
7 |
A' |
1077 |
1074 |
151.56 |
|
|
|
8 |
A' |
954 |
951 |
16.83 |
|
|
|
9 |
A' |
848 |
845 |
77.62 |
|
|
|
10 |
A' |
669 |
666 |
113.62 |
|
|
|
11 |
A' |
617 |
615 |
126.21 |
|
|
|
12 |
A' |
458 |
457 |
28.91 |
|
|
|
13 |
A' |
438 |
436 |
7.00 |
|
|
|
14 |
A' |
276 |
276 |
4.04 |
|
|
|
15 |
A" |
3486 |
3475 |
28.87 |
|
|
|
16 |
A" |
3097 |
3087 |
1.31 |
|
|
|
17 |
A" |
1422 |
1418 |
2.05 |
|
|
|
18 |
A" |
1288 |
1284 |
198.31 |
|
|
|
19 |
A" |
1060 |
1057 |
8.07 |
|
|
|
20 |
A" |
941 |
938 |
0.36 |
|
|
|
21 |
A" |
370 |
369 |
0.07 |
|
|
|
22 |
A" |
310 |
309 |
2.95 |
|
|
|
23 |
A" |
203 |
202 |
5.52 |
|
|
|
24 |
A" |
178 |
177 |
29.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15714.7 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 15667.6 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 |
C |
-0.267 |
|
|
|
2 |
S |
0.828 |
|
|
|
3 |
N |
-0.336 |
|
|
|
4 |
O |
-0.435 |
|
|
|
5 |
O |
-0.435 |
|
|
|
6 |
H |
0.115 |
|
|
|
7 |
H |
0.110 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.569 |
2.744 |
0.000 |
3.160 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.585 |
5.162 |
0.000 |
y |
5.162 |
-37.225 |
0.000 |
z |
0.000 |
0.000 |
-40.951 |
|
Traceless |
| x | y | z |
x |
6.503 |
5.162 |
0.000 |
y |
5.162 |
-0.457 |
0.000 |
z |
0.000 |
0.000 |
-6.047 |
|
Polar |
3z2-r2 | -12.093 |
x2-y2 | 4.640 |
xy | 5.162 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.359 |
0.411 |
0.000 |
y |
0.411 |
6.966 |
0.000 |
z |
0.000 |
0.000 |
6.892 |
<r2> (average value of r
2) Å
2
<r2> |
124.188 |
(<r2>)1/2 |
11.144 |