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 |
3208 |
3049 |
2.85 |
|
|
|
2 |
A |
3185 |
3027 |
9.18 |
|
|
|
3 |
A |
3173 |
3016 |
10.41 |
|
|
|
4 |
A |
3145 |
2989 |
4.46 |
|
|
|
5 |
A |
3135 |
2979 |
4.28 |
|
|
|
6 |
A |
3088 |
2935 |
7.35 |
|
|
|
7 |
A |
1523 |
1447 |
7.62 |
|
|
|
8 |
A |
1516 |
1441 |
7.02 |
|
|
|
9 |
A |
1502 |
1428 |
7.02 |
|
|
|
10 |
A |
1439 |
1368 |
15.03 |
|
|
|
11 |
A |
1396 |
1327 |
1.97 |
|
|
|
12 |
A |
1341 |
1274 |
1.39 |
|
|
|
13 |
A |
1287 |
1223 |
16.35 |
|
|
|
14 |
A |
1239 |
1177 |
20.55 |
|
|
|
15 |
A |
1170 |
1112 |
1.56 |
|
|
|
16 |
A |
1110 |
1055 |
5.91 |
|
|
|
17 |
A |
1049 |
997 |
22.45 |
|
|
|
18 |
A |
933 |
886 |
4.65 |
|
|
|
19 |
A |
890 |
846 |
1.39 |
|
|
|
20 |
A |
773 |
735 |
33.07 |
|
|
|
21 |
A |
700 |
665 |
60.74 |
|
|
|
22 |
A |
414 |
394 |
0.96 |
|
|
|
23 |
A |
357 |
340 |
2.30 |
|
|
|
24 |
A |
287 |
272 |
0.39 |
|
|
|
25 |
A |
261 |
248 |
0.44 |
|
|
|
26 |
A |
209 |
199 |
7.44 |
|
|
|
27 |
A |
116 |
110 |
5.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19222.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18267.4 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 |
-0.426 |
|
|
|
2 |
Cl |
-0.058 |
|
|
|
3 |
H |
0.245 |
|
|
|
4 |
H |
0.236 |
|
|
|
5 |
C |
-0.275 |
|
|
|
6 |
H |
0.240 |
|
|
|
7 |
Cl |
-0.058 |
|
|
|
8 |
C |
-0.513 |
|
|
|
9 |
H |
0.210 |
|
|
|
10 |
H |
0.194 |
|
|
|
11 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.040 |
0.573 |
0.096 |
0.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.234 |
0.954 |
-0.277 |
y |
0.954 |
-42.800 |
-0.503 |
z |
-0.277 |
-0.503 |
-43.514 |
|
Traceless |
| x | y | z |
x |
-9.077 |
0.954 |
-0.277 |
y |
0.954 |
5.074 |
-0.503 |
z |
-0.277 |
-0.503 |
4.003 |
|
Polar |
3z2-r2 | 8.005 |
x2-y2 | -9.434 |
xy | 0.954 |
xz | -0.277 |
yz | -0.503 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.226 |
-0.766 |
0.360 |
y |
-0.766 |
6.831 |
-0.143 |
z |
0.360 |
-0.143 |
5.793 |
<r2> (average value of r
2) Å
2
<r2> |
241.414 |
(<r2>)1/2 |
15.537 |