Vibrational Frequencies calculated at mPW1PW91/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 |
3741 |
3585 |
40.93 |
|
|
|
2 |
A |
3599 |
3449 |
47.41 |
|
|
|
3 |
A |
3209 |
3075 |
1.54 |
|
|
|
4 |
A |
3124 |
2993 |
8.11 |
|
|
|
5 |
A |
3053 |
2925 |
16.60 |
|
|
|
6 |
A |
1643 |
1575 |
189.32 |
|
|
|
7 |
A |
1465 |
1404 |
23.74 |
|
|
|
8 |
A |
1460 |
1400 |
24.38 |
|
|
|
9 |
A |
1411 |
1353 |
123.95 |
|
|
|
10 |
A |
1378 |
1321 |
117.93 |
|
|
|
11 |
A |
1334 |
1278 |
37.37 |
|
|
|
12 |
A |
1024 |
981 |
11.75 |
|
|
|
13 |
A |
1015 |
972 |
12.25 |
|
|
|
14 |
A |
996 |
955 |
5.84 |
|
|
|
15 |
A |
749 |
718 |
7.88 |
|
|
|
16 |
A |
624 |
598 |
7.30 |
|
|
|
17 |
A |
513 |
492 |
6.42 |
|
|
|
18 |
A |
424 |
407 |
1.26 |
|
|
|
19 |
A |
377 |
362 |
2.34 |
|
|
|
20 |
A |
352 |
337 |
156.48 |
|
|
|
21 |
A |
51 |
49 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15770.5 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15112.8 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.194 |
|
|
|
2 |
S |
-0.234 |
|
|
|
3 |
C |
0.400 |
|
|
|
4 |
N |
-0.132 |
|
|
|
5 |
H |
-0.082 |
|
|
|
6 |
H |
-0.063 |
|
|
|
7 |
H |
0.001 |
|
|
|
8 |
H |
-0.067 |
|
|
|
9 |
H |
-0.017 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.429 |
1.370 |
0.047 |
4.636 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.546 |
1.044 |
0.049 |
y |
1.044 |
-28.352 |
0.047 |
z |
0.049 |
0.047 |
-33.942 |
|
Traceless |
| x | y | z |
x |
-0.400 |
1.044 |
0.049 |
y |
1.044 |
4.392 |
0.047 |
z |
0.049 |
0.047 |
-3.993 |
|
Polar |
3z2-r2 | -7.985 |
x2-y2 | -3.194 |
xy | 1.044 |
xz | 0.049 |
yz | 0.047 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.304 |
0.555 |
0.009 |
y |
0.555 |
8.815 |
-0.016 |
z |
0.009 |
-0.016 |
6.343 |
<r2> (average value of r
2) Å
2
<r2> |
108.609 |
(<r2>)1/2 |
10.422 |