Vibrational Frequencies calculated at PBEPBE/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 |
3067 |
3049 |
4.87 |
|
|
|
2 |
A |
3050 |
3033 |
0.82 |
|
|
|
3 |
A |
3048 |
3030 |
7.14 |
|
|
|
4 |
A |
2986 |
2969 |
27.40 |
|
|
|
5 |
A |
2972 |
2955 |
13.83 |
|
|
|
6 |
A |
2971 |
2954 |
4.64 |
|
|
|
7 |
A |
1773 |
1762 |
190.26 |
|
|
|
8 |
A |
1412 |
1403 |
1.96 |
|
|
|
9 |
A |
1356 |
1349 |
5.71 |
|
|
|
10 |
A |
1353 |
1345 |
12.72 |
|
|
|
11 |
A |
1240 |
1233 |
9.61 |
|
|
|
12 |
A |
1226 |
1219 |
20.17 |
|
|
|
13 |
A |
1171 |
1164 |
11.84 |
|
|
|
14 |
A |
1150 |
1143 |
30.37 |
|
|
|
15 |
A |
1108 |
1101 |
8.87 |
|
|
|
16 |
A |
1094 |
1087 |
34.50 |
|
|
|
17 |
A |
1036 |
1030 |
2.49 |
|
|
|
18 |
A |
977 |
971 |
12.06 |
|
|
|
19 |
A |
925 |
920 |
0.38 |
|
|
|
20 |
A |
831 |
826 |
7.06 |
|
|
|
21 |
A |
792 |
787 |
3.01 |
|
|
|
22 |
A |
763 |
758 |
0.63 |
|
|
|
23 |
A |
703 |
699 |
5.45 |
|
|
|
24 |
A |
649 |
645 |
0.88 |
|
|
|
25 |
A |
540 |
537 |
4.35 |
|
|
|
26 |
A |
468 |
465 |
3.84 |
|
|
|
27 |
A |
429 |
427 |
2.85 |
|
|
|
28 |
A |
413 |
411 |
3.83 |
|
|
|
29 |
A |
186 |
185 |
2.39 |
|
|
|
30 |
A |
62 |
62 |
9.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19874.9 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 19759.6 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.029 |
|
|
|
2 |
C |
-0.012 |
|
|
|
3 |
H |
0.051 |
|
|
|
4 |
H |
0.074 |
|
|
|
5 |
C |
-0.130 |
|
|
|
6 |
H |
0.071 |
|
|
|
7 |
H |
0.065 |
|
|
|
8 |
C |
-0.104 |
|
|
|
9 |
S |
-0.054 |
|
|
|
10 |
H |
0.086 |
|
|
|
11 |
O |
-0.166 |
|
|
|
12 |
H |
0.089 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.900 |
1.167 |
0.263 |
1.497 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.244 |
1.052 |
0.342 |
y |
1.052 |
-38.596 |
-0.026 |
z |
0.342 |
-0.026 |
-41.951 |
|
Traceless |
| x | y | z |
x |
-11.970 |
1.052 |
0.342 |
y |
1.052 |
8.501 |
-0.026 |
z |
0.342 |
-0.026 |
3.469 |
|
Polar |
3z2-r2 | 6.938 |
x2-y2 | -13.648 |
xy | 1.052 |
xz | 0.342 |
yz | -0.026 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.278 |
0.126 |
-0.233 |
y |
0.126 |
9.737 |
0.054 |
z |
-0.233 |
0.054 |
6.462 |
<r2> (average value of r
2) Å
2
<r2> |
187.801 |
(<r2>)1/2 |
13.704 |