Vibrational Frequencies calculated at PBEPBE/6-31G*
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' |
3169 |
3124 |
8.60 |
|
|
|
2 |
A' |
3106 |
3062 |
8.69 |
|
|
|
3 |
A' |
3070 |
3026 |
26.15 |
|
|
|
4 |
A' |
2989 |
2946 |
19.21 |
|
|
|
5 |
A' |
2952 |
2910 |
27.27 |
|
|
|
6 |
A' |
1662 |
1638 |
15.46 |
|
|
|
7 |
A' |
1491 |
1470 |
5.51 |
|
|
|
8 |
A' |
1453 |
1432 |
2.18 |
|
|
|
9 |
A' |
1392 |
1372 |
7.89 |
|
|
|
10 |
A' |
1345 |
1326 |
21.76 |
|
|
|
11 |
A' |
1293 |
1275 |
1.11 |
|
|
|
12 |
A' |
1233 |
1215 |
4.84 |
|
|
|
13 |
A' |
1089 |
1074 |
2.32 |
|
|
|
14 |
A' |
1025 |
1010 |
7.12 |
|
|
|
15 |
A' |
884 |
871 |
8.45 |
|
|
|
16 |
A' |
818 |
807 |
65.32 |
|
|
|
17 |
A' |
510 |
503 |
2.46 |
|
|
|
18 |
A' |
320 |
316 |
1.09 |
|
|
|
19 |
A' |
179 |
176 |
0.39 |
|
|
|
20 |
A" |
3061 |
3017 |
27.48 |
|
|
|
21 |
A" |
2976 |
2933 |
15.13 |
|
|
|
22 |
A" |
1482 |
1461 |
7.46 |
|
|
|
23 |
A" |
1263 |
1245 |
0.02 |
|
|
|
24 |
A" |
1075 |
1060 |
1.17 |
|
|
|
25 |
A" |
937 |
924 |
37.55 |
|
|
|
26 |
A" |
800 |
788 |
9.11 |
|
|
|
27 |
A" |
702 |
692 |
0.19 |
|
|
|
28 |
A" |
294 |
289 |
0.91 |
|
|
|
29 |
A" |
195 |
192 |
0.51 |
|
|
|
30 |
A" |
148 |
145 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21456.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 21149.3 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.498 |
|
|
|
2 |
H |
0.166 |
|
|
|
3 |
H |
0.168 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
C |
-0.328 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
C |
-0.294 |
|
|
|
9 |
Cl |
-0.018 |
|
|
|
10 |
H |
0.191 |
|
|
|
11 |
C |
-0.057 |
|
|
|
12 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.999 |
-1.926 |
0.000 |
2.170 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.070 |
1.335 |
0.000 |
y |
1.335 |
-37.738 |
0.000 |
z |
0.000 |
0.000 |
-39.242 |
|
Traceless |
| x | y | z |
x |
1.420 |
1.335 |
0.000 |
y |
1.335 |
0.418 |
0.000 |
z |
0.000 |
0.000 |
-1.838 |
|
Polar |
3z2-r2 | -3.676 |
x2-y2 | 0.667 |
xy | 1.335 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.715 |
-1.447 |
0.000 |
y |
-1.447 |
11.208 |
0.000 |
z |
0.000 |
0.000 |
5.005 |
<r2> (average value of r
2) Å
2
<r2> |
223.454 |
(<r2>)1/2 |
14.948 |