Vibrational Frequencies calculated at B3PW91/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3099 |
2968 |
46.92 |
|
|
|
2 |
A1 |
3075 |
2945 |
0.72 |
|
|
|
3 |
A1 |
2530 |
2423 |
43.98 |
|
|
|
4 |
A1 |
1549 |
1484 |
8.52 |
|
|
|
5 |
A1 |
1530 |
1466 |
0.45 |
|
|
|
6 |
A1 |
1329 |
1273 |
38.20 |
|
|
|
7 |
A1 |
1103 |
1056 |
4.10 |
|
|
|
8 |
A1 |
824 |
789 |
1.80 |
|
|
|
9 |
A1 |
764 |
731 |
2.80 |
|
|
|
10 |
A1 |
294 |
282 |
0.54 |
|
|
|
11 |
A1 |
124 |
119 |
0.22 |
|
|
|
12 |
A2 |
3159 |
3026 |
0.00 |
|
|
|
13 |
A2 |
1356 |
1299 |
0.00 |
|
|
|
14 |
A2 |
1138 |
1090 |
0.00 |
|
|
|
15 |
A2 |
858 |
822 |
0.00 |
|
|
|
16 |
A2 |
151 |
145 |
0.00 |
|
|
|
17 |
A2 |
78 |
74 |
0.00 |
|
|
|
18 |
B1 |
3172 |
3038 |
33.76 |
|
|
|
19 |
B1 |
3122 |
2990 |
0.85 |
|
|
|
20 |
B1 |
1308 |
1252 |
2.06 |
|
|
|
21 |
B1 |
1042 |
998 |
3.99 |
|
|
|
22 |
B1 |
782 |
749 |
7.34 |
|
|
|
23 |
B1 |
132 |
126 |
60.81 |
|
|
|
24 |
B1 |
97 |
93 |
1.66 |
|
|
|
25 |
B2 |
3093 |
2962 |
1.33 |
|
|
|
26 |
B2 |
2530 |
2423 |
60.37 |
|
|
|
27 |
B2 |
1522 |
1458 |
5.00 |
|
|
|
28 |
B2 |
1404 |
1345 |
24.99 |
|
|
|
29 |
B2 |
1279 |
1225 |
11.19 |
|
|
|
30 |
B2 |
1088 |
1042 |
0.56 |
|
|
|
31 |
B2 |
861 |
825 |
1.45 |
|
|
|
32 |
B2 |
665 |
637 |
6.95 |
|
|
|
33 |
B2 |
326 |
312 |
15.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22691.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 21731.7 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 B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.290 |
|
|
|
2 |
C |
-0.543 |
|
|
|
3 |
C |
-0.543 |
|
|
|
4 |
H |
0.203 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
S |
0.023 |
|
|
|
7 |
S |
0.023 |
|
|
|
8 |
H |
0.058 |
|
|
|
9 |
H |
0.058 |
|
|
|
10 |
H |
0.202 |
|
|
|
11 |
H |
0.202 |
|
|
|
12 |
H |
0.202 |
|
|
|
13 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.691 |
3.691 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.531 |
0.000 |
0.000 |
y |
0.000 |
-47.780 |
0.000 |
z |
0.000 |
0.000 |
-46.883 |
|
Traceless |
| x | y | z |
x |
-2.200 |
0.000 |
0.000 |
y |
0.000 |
0.427 |
0.000 |
z |
0.000 |
0.000 |
1.773 |
|
Polar |
3z2-r2 | 3.546 |
x2-y2 | -1.751 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
356.750 |
(<r2>)1/2 |
18.888 |