Vibrational Frequencies calculated at LSDA/6-31+G**
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' |
3200 |
3152 |
1.07 |
|
|
|
2 |
A' |
3188 |
3140 |
1.08 |
|
|
|
3 |
A' |
3146 |
3099 |
2.05 |
|
|
|
4 |
A' |
3078 |
3032 |
8.54 |
|
|
|
5 |
A' |
2977 |
2933 |
26.99 |
|
|
|
6 |
A' |
1580 |
1556 |
5.95 |
|
|
|
7 |
A' |
1471 |
1449 |
9.58 |
|
|
|
8 |
A' |
1428 |
1406 |
3.31 |
|
|
|
9 |
A' |
1400 |
1379 |
12.94 |
|
|
|
10 |
A' |
1346 |
1326 |
1.75 |
|
|
|
11 |
A' |
1212 |
1194 |
3.22 |
|
|
|
12 |
A' |
1149 |
1132 |
2.65 |
|
|
|
13 |
A' |
1061 |
1045 |
5.62 |
|
|
|
14 |
A' |
970 |
955 |
12.41 |
|
|
|
15 |
A' |
936 |
922 |
1.37 |
|
|
|
16 |
A' |
876 |
862 |
14.54 |
|
|
|
17 |
A' |
844 |
831 |
6.66 |
|
|
|
18 |
A' |
661 |
651 |
0.18 |
|
|
|
19 |
A' |
544 |
536 |
0.08 |
|
|
|
20 |
A' |
311 |
306 |
1.01 |
|
|
|
21 |
A" |
3046 |
3000 |
7.36 |
|
|
|
22 |
A" |
1414 |
1393 |
11.04 |
|
|
|
23 |
A" |
1010 |
995 |
4.21 |
|
|
|
24 |
A" |
849 |
836 |
0.10 |
|
|
|
25 |
A" |
740 |
729 |
86.00 |
|
|
|
26 |
A" |
655 |
645 |
3.90 |
|
|
|
27 |
A" |
594 |
585 |
17.35 |
|
|
|
28 |
A" |
460 |
453 |
0.11 |
|
|
|
29 |
A" |
233 |
229 |
4.61 |
|
|
|
30 |
A" |
106 |
104 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20240.6 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 19936.9 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 LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.160 |
|
|
|
2 |
C |
-0.220 |
|
|
|
3 |
C |
0.173 |
|
|
|
4 |
C |
-0.270 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
C |
-0.173 |
|
|
|
7 |
S |
0.045 |
|
|
|
8 |
H |
0.187 |
|
|
|
9 |
H |
0.203 |
|
|
|
10 |
H |
0.203 |
|
|
|
11 |
C |
-0.690 |
|
|
|
12 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.277 |
0.866 |
0.000 |
0.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.222 |
1.400 |
0.000 |
y |
1.400 |
-40.627 |
0.000 |
z |
0.000 |
0.000 |
-46.984 |
|
Traceless |
| x | y | z |
x |
4.583 |
1.400 |
0.000 |
y |
1.400 |
2.476 |
0.000 |
z |
0.000 |
0.000 |
-7.059 |
|
Polar |
3z2-r2 | -14.118 |
x2-y2 | 1.405 |
xy | 1.400 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.825 |
-0.380 |
0.000 |
y |
-0.380 |
14.007 |
0.000 |
z |
0.000 |
0.000 |
7.439 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |