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 |
A' |
3131 |
3051 |
62.64 |
|
|
|
2 |
A' |
3075 |
2996 |
16.70 |
|
|
|
3 |
A' |
3052 |
2974 |
15.18 |
|
|
|
4 |
A' |
3017 |
2941 |
54.61 |
|
|
|
5 |
A' |
1520 |
1481 |
0.02 |
|
|
|
6 |
A' |
1499 |
1460 |
4.80 |
|
|
|
7 |
A' |
1258 |
1226 |
3.19 |
|
|
|
8 |
A' |
1203 |
1173 |
0.61 |
|
|
|
9 |
A' |
975 |
950 |
5.02 |
|
|
|
10 |
A' |
936 |
912 |
0.93 |
|
|
|
11 |
A' |
820 |
800 |
4.20 |
|
|
|
12 |
A' |
695 |
677 |
5.27 |
|
|
|
13 |
A' |
518 |
505 |
5.49 |
|
|
|
14 |
A' |
93 |
91 |
1.71 |
|
|
|
15 |
A" |
3125 |
3046 |
4.26 |
|
|
|
16 |
A" |
3047 |
2970 |
93.78 |
|
|
|
17 |
A" |
1493 |
1455 |
0.50 |
|
|
|
18 |
A" |
1326 |
1292 |
8.96 |
|
|
|
19 |
A" |
1264 |
1231 |
12.47 |
|
|
|
20 |
A" |
1205 |
1174 |
12.03 |
|
|
|
21 |
A" |
1026 |
1000 |
0.08 |
|
|
|
22 |
A" |
1003 |
977 |
0.81 |
|
|
|
23 |
A" |
826 |
805 |
0.00 |
|
|
|
24 |
A" |
625 |
609 |
2.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18364.2 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 17895.9 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 |
0.212 |
|
|
|
2 |
C |
-0.535 |
|
|
|
3 |
C |
-0.535 |
|
|
|
4 |
C |
-0.169 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.182 |
|
|
|
9 |
H |
0.149 |
|
|
|
10 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.065 |
-2.371 |
0.000 |
2.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.644 |
0.289 |
0.000 |
y |
0.289 |
-35.861 |
0.000 |
z |
0.000 |
0.000 |
-29.313 |
|
Traceless |
| x | y | z |
x |
-0.057 |
0.289 |
0.000 |
y |
0.289 |
-4.882 |
0.000 |
z |
0.000 |
0.000 |
4.939 |
|
Polar |
3z2-r2 | 9.878 |
x2-y2 | 3.216 |
xy | 0.289 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.853 |
0.004 |
0.000 |
y |
0.004 |
8.617 |
0.000 |
z |
0.000 |
0.000 |
7.920 |
<r2> (average value of r
2) Å
2
<r2> |
72.903 |
(<r2>)1/2 |
8.538 |