Vibrational Frequencies calculated at B3LYP/CEP-121G*
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 |
3117 |
3022 |
23.35 |
116.06 |
0.67 |
0.80 |
2 |
A1 |
3015 |
2923 |
47.64 |
294.84 |
0.00 |
0.00 |
3 |
A1 |
1498 |
1452 |
0.15 |
23.55 |
0.75 |
0.86 |
4 |
A1 |
1383 |
1341 |
3.43 |
1.36 |
0.19 |
0.32 |
5 |
A1 |
1053 |
1021 |
16.70 |
7.91 |
0.47 |
0.64 |
6 |
A1 |
680 |
659 |
3.62 |
20.95 |
0.16 |
0.27 |
7 |
A1 |
256 |
249 |
0.03 |
3.06 |
0.58 |
0.74 |
8 |
A2 |
3097 |
3003 |
0.00 |
18.96 |
0.75 |
0.86 |
9 |
A2 |
1477 |
1431 |
0.00 |
31.07 |
0.75 |
0.86 |
10 |
A2 |
949 |
920 |
0.00 |
8.47 |
0.75 |
0.86 |
11 |
A2 |
179 |
173 |
0.00 |
0.33 |
0.75 |
0.86 |
12 |
B1 |
3091 |
2997 |
58.47 |
143.14 |
0.75 |
0.86 |
13 |
B1 |
1486 |
1440 |
19.34 |
0.02 |
0.75 |
0.86 |
14 |
B1 |
986 |
956 |
6.18 |
5.40 |
0.75 |
0.86 |
15 |
B1 |
181 |
175 |
1.00 |
0.03 |
0.75 |
0.86 |
16 |
B2 |
3118 |
3023 |
11.12 |
62.73 |
0.75 |
0.86 |
17 |
B2 |
3017 |
2924 |
42.82 |
1.15 |
0.75 |
0.86 |
18 |
B2 |
1490 |
1445 |
20.40 |
0.08 |
0.75 |
0.86 |
19 |
B2 |
1355 |
1314 |
8.50 |
4.91 |
0.75 |
0.86 |
20 |
B2 |
911 |
883 |
0.03 |
4.42 |
0.75 |
0.86 |
21 |
B2 |
732 |
709 |
0.17 |
11.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16535.6 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 16029.6 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 B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.025 |
|
|
|
2 |
C |
-0.572 |
|
|
|
3 |
C |
-0.572 |
|
|
|
4 |
H |
0.196 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.182 |
|
|
|
8 |
H |
0.182 |
|
|
|
9 |
H |
0.182 |
|
|
|
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 |
-1.659 |
1.659 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.151 |
0.000 |
0.000 |
y |
0.000 |
-23.363 |
0.000 |
z |
0.000 |
0.000 |
-27.757 |
|
Traceless |
| x | y | z |
x |
-2.591 |
0.000 |
0.000 |
y |
0.000 |
4.591 |
0.000 |
z |
0.000 |
0.000 |
-2.000 |
|
Polar |
3z2-r2 | -4.000 |
x2-y2 | -4.788 |
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 |
5.107 |
0.000 |
0.000 |
y |
0.000 |
7.717 |
0.000 |
z |
0.000 |
0.000 |
6.289 |
<r2> (average value of r
2) Å
2
<r2> |
64.121 |
(<r2>)1/2 |
8.008 |