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 |
3241 |
3158 |
3.66 |
|
|
|
2 |
A |
3189 |
3108 |
14.31 |
|
|
|
3 |
A |
3170 |
3089 |
14.00 |
|
|
|
4 |
A |
3085 |
3006 |
23.10 |
|
|
|
5 |
A |
2988 |
2912 |
47.03 |
|
|
|
6 |
A |
1586 |
1545 |
3.86 |
|
|
|
7 |
A |
1516 |
1477 |
3.94 |
|
|
|
8 |
A |
1494 |
1455 |
19.32 |
|
|
|
9 |
A |
1441 |
1404 |
1.15 |
|
|
|
10 |
A |
1356 |
1322 |
1.00 |
|
|
|
11 |
A |
1258 |
1226 |
20.17 |
|
|
|
12 |
A |
1165 |
1135 |
14.24 |
|
|
|
13 |
A |
1106 |
1078 |
1.78 |
|
|
|
14 |
A |
1057 |
1030 |
4.68 |
|
|
|
15 |
A |
990 |
965 |
2.35 |
|
|
|
16 |
A |
826 |
805 |
10.56 |
|
|
|
17 |
A |
700 |
682 |
2.91 |
|
|
|
18 |
A |
616 |
601 |
3.79 |
|
|
|
19 |
A |
533 |
519 |
0.95 |
|
|
|
20 |
A |
298 |
290 |
1.05 |
|
|
|
21 |
A |
3060 |
2982 |
28.12 |
|
|
|
22 |
A |
1503 |
1465 |
11.80 |
|
|
|
23 |
A |
1075 |
1047 |
0.91 |
|
|
|
24 |
A |
936 |
912 |
0.21 |
|
|
|
25 |
A |
854 |
832 |
17.26 |
|
|
|
26 |
A |
707 |
689 |
96.17 |
|
|
|
27 |
A |
555 |
541 |
1.01 |
|
|
|
28 |
A |
447 |
435 |
5.39 |
|
|
|
29 |
A |
222 |
216 |
4.12 |
|
|
|
30 |
A |
111 |
109 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20541.5 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20017.7 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.171 |
|
|
|
2 |
C |
-0.005 |
|
|
|
3 |
H |
0.183 |
|
|
|
4 |
C |
-0.033 |
|
|
|
5 |
C |
-0.156 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
C |
-0.491 |
|
|
|
8 |
S |
0.286 |
|
|
|
9 |
H |
0.173 |
|
|
|
10 |
H |
0.172 |
|
|
|
11 |
H |
0.172 |
|
|
|
12 |
C |
-0.646 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.897 |
0.501 |
0.000 |
1.028 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.847 |
0.007 |
0.000 |
y |
0.007 |
-36.380 |
0.000 |
z |
0.000 |
0.000 |
-46.490 |
|
Traceless |
| x | y | z |
x |
-0.412 |
0.007 |
0.000 |
y |
0.007 |
7.789 |
0.000 |
z |
0.000 |
0.000 |
-7.376 |
|
Polar |
3z2-r2 | -14.753 |
x2-y2 | -5.467 |
xy | 0.007 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.092 |
0.249 |
0.000 |
y |
0.249 |
12.850 |
0.000 |
z |
0.000 |
0.000 |
5.754 |
<r2> (average value of r
2) Å
2
<r2> |
138.484 |
(<r2>)1/2 |
11.768 |