Vibrational Frequencies calculated at HF/6-31G**
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' |
3272 |
2954 |
39.02 |
86.29 |
0.70 |
0.83 |
2 |
A' |
3256 |
2938 |
47.55 |
102.42 |
0.75 |
0.86 |
3 |
A' |
3245 |
2929 |
48.38 |
76.76 |
0.74 |
0.85 |
4 |
A' |
3189 |
2879 |
31.11 |
262.50 |
0.01 |
0.02 |
5 |
A' |
3180 |
2870 |
38.59 |
40.46 |
0.06 |
0.11 |
6 |
A' |
2884 |
2603 |
16.97 |
114.53 |
0.36 |
0.53 |
7 |
A' |
1645 |
1484 |
5.75 |
0.08 |
0.14 |
0.25 |
8 |
A' |
1631 |
1472 |
7.51 |
10.95 |
0.75 |
0.86 |
9 |
A' |
1616 |
1459 |
0.23 |
27.69 |
0.75 |
0.86 |
10 |
A' |
1570 |
1417 |
0.49 |
0.43 |
0.16 |
0.27 |
11 |
A' |
1542 |
1392 |
6.08 |
1.90 |
0.72 |
0.84 |
12 |
A' |
1370 |
1236 |
0.12 |
1.71 |
0.68 |
0.81 |
13 |
A' |
1315 |
1187 |
47.22 |
6.45 |
0.51 |
0.68 |
14 |
A' |
1158 |
1046 |
2.57 |
8.86 |
0.75 |
0.86 |
15 |
A' |
1022 |
922 |
1.79 |
5.26 |
0.75 |
0.86 |
16 |
A' |
956 |
863 |
6.19 |
14.00 |
0.75 |
0.86 |
17 |
A' |
889 |
802 |
3.99 |
17.95 |
0.67 |
0.80 |
18 |
A' |
636 |
574 |
8.30 |
25.53 |
0.17 |
0.29 |
19 |
A' |
424 |
382 |
1.24 |
0.27 |
0.62 |
0.76 |
20 |
A' |
395 |
357 |
0.38 |
2.16 |
0.35 |
0.52 |
21 |
A' |
322 |
291 |
0.31 |
0.24 |
0.72 |
0.83 |
22 |
A' |
305 |
275 |
0.95 |
0.18 |
0.75 |
0.86 |
23 |
A" |
3271 |
2953 |
45.10 |
81.20 |
0.75 |
0.86 |
24 |
A" |
3264 |
2947 |
3.82 |
10.47 |
0.75 |
0.86 |
25 |
A" |
3239 |
2923 |
1.55 |
9.33 |
0.75 |
0.86 |
26 |
A" |
3175 |
2866 |
21.22 |
1.56 |
0.75 |
0.86 |
27 |
A" |
1632 |
1473 |
6.17 |
11.48 |
0.75 |
0.86 |
28 |
A" |
1614 |
1456 |
0.38 |
27.11 |
0.75 |
0.86 |
29 |
A" |
1607 |
1451 |
0.01 |
0.08 |
0.75 |
0.86 |
30 |
A" |
1542 |
1392 |
5.52 |
2.33 |
0.75 |
0.86 |
31 |
A" |
1352 |
1221 |
2.97 |
1.84 |
0.75 |
0.86 |
32 |
A" |
1142 |
1031 |
0.00 |
5.36 |
0.75 |
0.86 |
33 |
A" |
1055 |
952 |
0.01 |
0.00 |
0.75 |
0.86 |
34 |
A" |
1012 |
913 |
0.33 |
8.52 |
0.75 |
0.86 |
35 |
A" |
430 |
388 |
0.49 |
0.30 |
0.75 |
0.86 |
36 |
A" |
325 |
294 |
2.16 |
0.51 |
0.75 |
0.86 |
37 |
A" |
304 |
274 |
0.04 |
0.13 |
0.75 |
0.86 |
38 |
A" |
271 |
244 |
7.67 |
2.86 |
0.75 |
0.86 |
39 |
A" |
219 |
198 |
13.91 |
3.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 30637.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 27653.5 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.211 |
|
|
|
2 |
S |
-0.017 |
|
|
|
3 |
C |
-0.323 |
|
|
|
4 |
C |
-0.299 |
|
|
|
5 |
C |
-0.299 |
|
|
|
6 |
H |
0.039 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
H |
0.114 |
|
|
|
12 |
H |
0.133 |
|
|
|
13 |
H |
0.115 |
|
|
|
14 |
H |
0.133 |
|
|
|
15 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.709 |
-0.874 |
0.000 |
1.920 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.902 |
2.447 |
0.000 |
y |
2.447 |
-39.534 |
0.000 |
z |
0.000 |
0.000 |
-42.390 |
|
Traceless |
| x | y | z |
x |
-1.940 |
2.447 |
0.000 |
y |
2.447 |
3.111 |
0.000 |
z |
0.000 |
0.000 |
-1.171 |
|
Polar |
3z2-r2 | -2.343 |
x2-y2 | -3.368 |
xy | 2.447 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.624 |
0.184 |
0.000 |
y |
0.184 |
8.224 |
0.000 |
z |
0.000 |
0.000 |
7.596 |
<r2> (average value of r
2) Å
2
<r2> |
165.175 |
(<r2>)1/2 |
12.852 |