Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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' |
3073 |
3042 |
16.81 |
|
|
|
2 |
A' |
3042 |
3011 |
46.24 |
|
|
|
3 |
A' |
2981 |
2950 |
6.62 |
|
|
|
4 |
A' |
2968 |
2938 |
29.19 |
|
|
|
5 |
A' |
2617 |
2590 |
5.31 |
|
|
|
6 |
A' |
1453 |
1438 |
4.23 |
|
|
|
7 |
A' |
1445 |
1430 |
10.43 |
|
|
|
8 |
A' |
1364 |
1350 |
2.46 |
|
|
|
9 |
A' |
1249 |
1236 |
16.15 |
|
|
|
10 |
A' |
1151 |
1140 |
4.12 |
|
|
|
11 |
A' |
1072 |
1061 |
22.33 |
|
|
|
12 |
A' |
879 |
870 |
2.21 |
|
|
|
13 |
A' |
841 |
832 |
7.28 |
|
|
|
14 |
A' |
599 |
593 |
5.26 |
|
|
|
15 |
A' |
394 |
390 |
0.30 |
|
|
|
16 |
A' |
322 |
319 |
0.24 |
|
|
|
17 |
A' |
259 |
256 |
0.05 |
|
|
|
18 |
A" |
3071 |
3040 |
11.24 |
|
|
|
19 |
A" |
3036 |
3004 |
0.03 |
|
|
|
20 |
A" |
2964 |
2933 |
15.99 |
|
|
|
21 |
A" |
1434 |
1419 |
2.83 |
|
|
|
22 |
A" |
1430 |
1415 |
0.26 |
|
|
|
23 |
A" |
1345 |
1331 |
5.51 |
|
|
|
24 |
A" |
1283 |
1270 |
2.04 |
|
|
|
25 |
A" |
1110 |
1098 |
1.44 |
|
|
|
26 |
A" |
924 |
915 |
0.08 |
|
|
|
27 |
A" |
901 |
892 |
1.25 |
|
|
|
28 |
A" |
317 |
314 |
3.90 |
|
|
|
29 |
A" |
237 |
235 |
0.61 |
|
|
|
30 |
A" |
225 |
222 |
13.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21992.3 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 21765.8 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.005 |
|
|
|
2 |
S |
-0.287 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
C |
-0.401 |
|
|
|
6 |
C |
-0.401 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.127 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.144 |
|
|
|
12 |
H |
0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.308 |
1.763 |
0.000 |
1.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.431 |
-1.269 |
0.000 |
y |
-1.269 |
-36.123 |
0.000 |
z |
0.000 |
0.000 |
-35.144 |
|
Traceless |
| x | y | z |
x |
4.203 |
-1.269 |
0.000 |
y |
-1.269 |
-2.836 |
0.000 |
z |
0.000 |
0.000 |
-1.367 |
|
Polar |
3z2-r2 | -2.733 |
x2-y2 | 4.693 |
xy | -1.269 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.980 |
-0.334 |
0.000 |
y |
-0.334 |
9.088 |
0.000 |
z |
0.000 |
0.000 |
7.432 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |