Vibrational Frequencies calculated at BLYP/cc-pVDZ
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' |
3168 |
3173 |
1.27 |
|
|
|
2 |
A' |
3158 |
3163 |
1.47 |
|
|
|
3 |
A' |
3115 |
3120 |
7.23 |
|
|
|
4 |
A' |
3032 |
3037 |
17.30 |
|
|
|
5 |
A' |
2944 |
2948 |
39.13 |
|
|
|
6 |
A' |
1536 |
1538 |
2.69 |
|
|
|
7 |
A' |
1434 |
1436 |
9.75 |
|
|
|
8 |
A' |
1405 |
1407 |
1.68 |
|
|
|
9 |
A' |
1364 |
1367 |
1.03 |
|
|
|
10 |
A' |
1352 |
1355 |
4.19 |
|
|
|
11 |
A' |
1200 |
1202 |
3.50 |
|
|
|
12 |
A' |
1129 |
1131 |
3.26 |
|
|
|
13 |
A' |
1057 |
1058 |
3.15 |
|
|
|
14 |
A' |
975 |
976 |
8.56 |
|
|
|
15 |
A' |
914 |
915 |
2.43 |
|
|
|
16 |
A' |
819 |
820 |
14.92 |
|
|
|
17 |
A' |
786 |
787 |
3.00 |
|
|
|
18 |
A' |
640 |
641 |
0.62 |
|
|
|
19 |
A' |
525 |
526 |
0.54 |
|
|
|
20 |
A' |
314 |
314 |
0.82 |
|
|
|
21 |
A" |
2991 |
2996 |
21.12 |
|
|
|
22 |
A" |
1415 |
1417 |
4.72 |
|
|
|
23 |
A" |
1016 |
1017 |
2.72 |
|
|
|
24 |
A" |
850 |
852 |
0.17 |
|
|
|
25 |
A" |
737 |
738 |
52.39 |
|
|
|
26 |
A" |
647 |
648 |
1.06 |
|
|
|
27 |
A" |
589 |
590 |
9.11 |
|
|
|
28 |
A" |
443 |
443 |
0.18 |
|
|
|
29 |
A" |
228 |
228 |
2.52 |
|
|
|
30 |
A" |
118 |
118 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19948.2 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 19980.2 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.060 |
|
|
|
2 |
C |
0.068 |
|
|
|
3 |
C |
-0.011 |
|
|
|
4 |
C |
-0.124 |
|
|
|
5 |
H |
-0.011 |
|
|
|
6 |
C |
-0.084 |
|
|
|
7 |
S |
0.122 |
|
|
|
8 |
H |
0.004 |
|
|
|
9 |
H |
0.024 |
|
|
|
10 |
H |
0.024 |
|
|
|
11 |
C |
0.071 |
|
|
|
12 |
H |
-0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.249 |
0.741 |
0.000 |
0.782 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.413 |
1.219 |
0.000 |
y |
1.219 |
-40.659 |
0.000 |
z |
0.000 |
0.000 |
-45.978 |
|
Traceless |
| x | y | z |
x |
3.906 |
1.219 |
0.000 |
y |
1.219 |
2.036 |
0.000 |
z |
0.000 |
0.000 |
-5.942 |
|
Polar |
3z2-r2 | -11.885 |
x2-y2 | 1.246 |
xy | 1.219 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.128 |
-0.293 |
0.000 |
y |
-0.293 |
13.408 |
0.000 |
z |
0.000 |
0.000 |
5.065 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |