Vibrational Frequencies calculated at PBEPBEultrafine/aug-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 |
3605 |
3565 |
29.71 |
|
|
|
2 |
A |
3473 |
3434 |
25.27 |
|
|
|
3 |
A |
3100 |
3065 |
1.42 |
|
|
|
4 |
A |
3013 |
2979 |
7.78 |
|
|
|
5 |
A |
2957 |
2924 |
18.69 |
|
|
|
6 |
A |
1577 |
1559 |
152.95 |
|
|
|
7 |
A |
1433 |
1417 |
9.74 |
|
|
|
8 |
A |
1426 |
1410 |
13.88 |
|
|
|
9 |
A |
1354 |
1339 |
129.46 |
|
|
|
10 |
A |
1333 |
1319 |
86.35 |
|
|
|
11 |
A |
1284 |
1269 |
49.59 |
|
|
|
12 |
A |
995 |
984 |
2.43 |
|
|
|
13 |
A |
983 |
972 |
16.08 |
|
|
|
14 |
A |
956 |
946 |
8.91 |
|
|
|
15 |
A |
721 |
713 |
5.81 |
|
|
|
16 |
A |
601 |
594 |
4.09 |
|
|
|
17 |
A |
494 |
489 |
6.36 |
|
|
|
18 |
A |
410 |
405 |
1.31 |
|
|
|
19 |
A |
363 |
359 |
1.82 |
|
|
|
20 |
A |
307 |
304 |
145.04 |
|
|
|
21 |
A |
30 |
29 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15206.8 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15036.5 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.193 |
|
|
|
2 |
S |
-0.345 |
|
|
|
3 |
C |
-0.494 |
|
|
|
4 |
N |
-0.130 |
|
|
|
5 |
H |
0.271 |
|
|
|
6 |
H |
0.200 |
|
|
|
7 |
H |
0.205 |
|
|
|
8 |
H |
0.048 |
|
|
|
9 |
H |
0.051 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.220 |
1.354 |
0.046 |
4.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.781 |
1.105 |
0.053 |
y |
1.105 |
-28.749 |
0.040 |
z |
0.053 |
0.040 |
-34.057 |
|
Traceless |
| x | y | z |
x |
-0.378 |
1.105 |
0.053 |
y |
1.105 |
4.171 |
0.040 |
z |
0.053 |
0.040 |
-3.792 |
|
Polar |
3z2-r2 | -7.585 |
x2-y2 | -3.033 |
xy | 1.105 |
xz | 0.053 |
yz | 0.040 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.901 |
0.542 |
0.011 |
y |
0.542 |
9.635 |
-0.016 |
z |
0.011 |
-0.016 |
6.705 |
<r2> (average value of r
2) Å
2
<r2> |
109.398 |
(<r2>)1/2 |
10.459 |