Vibrational Frequencies calculated at PBE1PBE/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' |
3209 |
3049 |
9.69 |
|
|
|
2 |
A' |
3185 |
3026 |
15.38 |
|
|
|
3 |
A' |
3174 |
3016 |
12.07 |
|
|
|
4 |
A' |
3079 |
2926 |
12.20 |
|
|
|
5 |
A' |
3067 |
2915 |
27.37 |
|
|
|
6 |
A' |
1775 |
1687 |
12.83 |
|
|
|
7 |
A' |
1522 |
1446 |
9.96 |
|
|
|
8 |
A' |
1509 |
1434 |
4.93 |
|
|
|
9 |
A' |
1446 |
1374 |
8.32 |
|
|
|
10 |
A' |
1438 |
1366 |
2.49 |
|
|
|
11 |
A' |
1368 |
1300 |
1.69 |
|
|
|
12 |
A' |
1175 |
1117 |
33.59 |
|
|
|
13 |
A' |
1105 |
1050 |
41.72 |
|
|
|
14 |
A' |
1029 |
978 |
9.89 |
|
|
|
15 |
A' |
939 |
893 |
15.58 |
|
|
|
16 |
A' |
693 |
658 |
21.95 |
|
|
|
17 |
A' |
447 |
424 |
8.30 |
|
|
|
18 |
A' |
352 |
335 |
0.40 |
|
|
|
19 |
A' |
275 |
261 |
0.45 |
|
|
|
20 |
A" |
3145 |
2989 |
8.76 |
|
|
|
21 |
A" |
3124 |
2969 |
15.10 |
|
|
|
22 |
A" |
1508 |
1433 |
11.32 |
|
|
|
23 |
A" |
1498 |
1424 |
4.91 |
|
|
|
24 |
A" |
1078 |
1024 |
0.06 |
|
|
|
25 |
A" |
1069 |
1016 |
0.12 |
|
|
|
26 |
A" |
861 |
818 |
21.18 |
|
|
|
27 |
A" |
450 |
427 |
3.91 |
|
|
|
28 |
A" |
234 |
223 |
0.36 |
|
|
|
29 |
A" |
174 |
165 |
0.30 |
|
|
|
30 |
A" |
129 |
123 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22026.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 20932.1 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.569 |
|
|
|
2 |
H |
0.184 |
|
|
|
3 |
H |
0.193 |
|
|
|
4 |
H |
0.193 |
|
|
|
5 |
C |
-0.074 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
C |
-0.120 |
|
|
|
8 |
H |
0.205 |
|
|
|
9 |
H |
0.205 |
|
|
|
10 |
C |
-0.559 |
|
|
|
11 |
Cl |
-0.033 |
|
|
|
12 |
H |
0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.127 |
0.087 |
0.000 |
2.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.121 |
0.296 |
0.000 |
y |
0.296 |
-35.027 |
0.000 |
z |
0.000 |
0.000 |
-39.031 |
|
Traceless |
| x | y | z |
x |
-1.092 |
0.296 |
0.000 |
y |
0.296 |
3.549 |
0.000 |
z |
0.000 |
0.000 |
-2.457 |
|
Polar |
3z2-r2 | -4.915 |
x2-y2 | -3.094 |
xy | 0.296 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.939 |
1.485 |
0.000 |
y |
1.485 |
8.591 |
0.000 |
z |
0.000 |
0.000 |
4.928 |
<r2> (average value of r
2) Å
2
<r2> |
183.219 |
(<r2>)1/2 |
13.536 |