Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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' |
3245 |
3124 |
8.39 |
|
|
|
2 |
A' |
3185 |
3066 |
2.18 |
|
|
|
3 |
A' |
3156 |
3038 |
2.82 |
|
|
|
4 |
A' |
2677 |
2577 |
7.88 |
|
|
|
5 |
A' |
1659 |
1597 |
55.06 |
|
|
|
6 |
A' |
1432 |
1378 |
10.50 |
|
|
|
7 |
A' |
1311 |
1262 |
0.82 |
|
|
|
8 |
A' |
1086 |
1045 |
30.36 |
|
|
|
9 |
A' |
901 |
867 |
7.02 |
|
|
|
10 |
A' |
691 |
666 |
21.22 |
|
|
|
11 |
A' |
379 |
365 |
3.84 |
|
|
|
12 |
A" |
986 |
949 |
25.69 |
|
|
|
13 |
A" |
885 |
852 |
53.34 |
|
|
|
14 |
A" |
602 |
580 |
20.01 |
|
|
|
15 |
A" |
273 |
263 |
14.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11233.0 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10814.0 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 B3LYPultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
C |
-0.192 |
|
|
|
3 |
S |
-0.040 |
|
|
|
4 |
H |
0.131 |
|
|
|
5 |
H |
0.144 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.931 |
0.287 |
0.000 |
0.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.587 |
-2.179 |
0.000 |
y |
-2.179 |
-23.660 |
0.000 |
z |
0.000 |
0.000 |
-30.148 |
|
Traceless |
| x | y | z |
x |
1.316 |
-2.179 |
0.000 |
y |
-2.179 |
4.208 |
0.000 |
z |
0.000 |
0.000 |
-5.524 |
|
Polar |
3z2-r2 | -11.048 |
x2-y2 | -1.928 |
xy | -2.179 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.634 |
1.724 |
0.000 |
y |
1.724 |
7.337 |
0.000 |
z |
0.000 |
0.000 |
4.662 |
<r2> (average value of r
2) Å
2
<r2> |
74.433 |
(<r2>)1/2 |
8.627 |