Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3090 |
3040 |
6.84 |
|
|
|
2 |
A' |
3067 |
3016 |
20.61 |
|
|
|
3 |
A' |
2992 |
2943 |
21.06 |
|
|
|
4 |
A' |
2983 |
2934 |
28.65 |
|
|
|
5 |
A' |
2976 |
2926 |
36.03 |
|
|
|
6 |
A' |
1487 |
1463 |
2.49 |
|
|
|
7 |
A' |
1470 |
1445 |
0.18 |
|
|
|
8 |
A' |
1463 |
1439 |
15.94 |
|
|
|
9 |
A' |
1389 |
1366 |
4.16 |
|
|
|
10 |
A' |
1342 |
1320 |
2.95 |
|
|
|
11 |
A' |
1271 |
1250 |
34.16 |
|
|
|
12 |
A' |
1074 |
1056 |
3.43 |
|
|
|
13 |
A' |
987 |
970 |
1.73 |
|
|
|
14 |
A' |
951 |
936 |
9.79 |
|
|
|
15 |
A' |
716 |
704 |
1.02 |
|
|
|
16 |
A' |
665 |
654 |
0.86 |
|
|
|
17 |
A' |
337 |
331 |
1.13 |
|
|
|
18 |
A' |
188 |
185 |
0.75 |
|
|
|
19 |
A" |
3074 |
3023 |
21.59 |
|
|
|
20 |
A" |
3061 |
3011 |
17.51 |
|
|
|
21 |
A" |
3020 |
2971 |
14.88 |
|
|
|
22 |
A" |
1475 |
1451 |
8.76 |
|
|
|
23 |
A" |
1450 |
1426 |
8.76 |
|
|
|
24 |
A" |
1239 |
1219 |
0.12 |
|
|
|
25 |
A" |
1030 |
1013 |
0.48 |
|
|
|
26 |
A" |
957 |
941 |
5.51 |
|
|
|
27 |
A" |
779 |
766 |
5.06 |
|
|
|
28 |
A" |
247 |
243 |
0.15 |
|
|
|
29 |
A" |
171 |
168 |
0.34 |
|
|
|
30 |
A" |
77 |
75 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22513.6 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 22142.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.495 |
|
|
|
2 |
H |
0.167 |
|
|
|
3 |
H |
0.179 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
C |
-0.427 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
H |
0.179 |
|
|
|
8 |
S |
0.095 |
|
|
|
9 |
C |
-0.631 |
|
|
|
10 |
H |
0.188 |
|
|
|
11 |
H |
0.188 |
|
|
|
12 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.036 |
-1.363 |
0.000 |
1.712 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.074 |
-2.171 |
0.000 |
y |
-2.171 |
-33.201 |
0.000 |
z |
0.000 |
0.000 |
-34.842 |
|
Traceless |
| x | y | z |
x |
2.948 |
-2.171 |
0.000 |
y |
-2.171 |
-0.244 |
0.000 |
z |
0.000 |
0.000 |
-2.704 |
|
Polar |
3z2-r2 | -5.409 |
x2-y2 | 2.128 |
xy | -2.171 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.476 |
-1.236 |
0.000 |
y |
-1.236 |
7.987 |
0.000 |
z |
0.000 |
0.000 |
5.955 |
<r2> (average value of r
2) Å
2
<r2> |
139.797 |
(<r2>)1/2 |
11.824 |