Vibrational Frequencies calculated at B3LYP/cc-pV(T+d)Z
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 |
3696 |
3568 |
35.68 |
|
|
|
2 |
A |
3565 |
3442 |
41.17 |
|
|
|
3 |
A |
3164 |
3054 |
2.20 |
|
|
|
4 |
A |
3070 |
2964 |
11.50 |
|
|
|
5 |
A |
3021 |
2916 |
19.14 |
|
|
|
6 |
A |
1638 |
1581 |
153.97 |
|
|
|
7 |
A |
1490 |
1438 |
8.55 |
|
|
|
8 |
A |
1483 |
1432 |
10.77 |
|
|
|
9 |
A |
1405 |
1356 |
45.41 |
|
|
|
10 |
A |
1381 |
1333 |
213.06 |
|
|
|
11 |
A |
1324 |
1278 |
39.10 |
|
|
|
12 |
A |
1039 |
1003 |
0.22 |
|
|
|
13 |
A |
1022 |
987 |
21.73 |
|
|
|
14 |
A |
989 |
955 |
15.80 |
|
|
|
15 |
A |
732 |
707 |
7.26 |
|
|
|
16 |
A |
618 |
597 |
7.02 |
|
|
|
17 |
A |
516 |
498 |
3.82 |
|
|
|
18 |
A |
427 |
412 |
1.24 |
|
|
|
19 |
A |
379 |
366 |
2.49 |
|
|
|
20 |
A |
318 |
307 |
156.47 |
|
|
|
21 |
A |
49 |
47 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15661.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15119.5 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-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.086 |
|
|
|
2 |
S |
-0.300 |
|
|
|
3 |
C |
-0.267 |
|
|
|
4 |
N |
-0.171 |
|
|
|
5 |
H |
0.129 |
|
|
|
6 |
H |
0.099 |
|
|
|
7 |
H |
0.110 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.270 |
1.440 |
0.025 |
4.506 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.483 |
1.131 |
0.028 |
y |
1.131 |
-28.351 |
0.014 |
z |
0.028 |
0.014 |
-33.639 |
|
Traceless |
| x | y | z |
x |
-0.488 |
1.131 |
0.028 |
y |
1.131 |
4.210 |
0.014 |
z |
0.028 |
0.014 |
-3.722 |
|
Polar |
3z2-r2 | -7.444 |
x2-y2 | -3.132 |
xy | 1.131 |
xz | 0.028 |
yz | 0.014 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.546 |
0.586 |
-0.005 |
y |
0.586 |
7.630 |
0.002 |
z |
-0.005 |
0.002 |
4.950 |
<r2> (average value of r
2) Å
2
<r2> |
108.396 |
(<r2>)1/2 |
10.411 |