Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
3257 |
3132 |
1.22 |
|
|
|
2 |
A1 |
3250 |
3125 |
0.60 |
|
|
|
3 |
A1 |
3220 |
3096 |
3.55 |
|
|
|
4 |
A1 |
1654 |
1590 |
25.88 |
|
|
|
5 |
A1 |
1452 |
1396 |
16.41 |
|
|
|
6 |
A1 |
1158 |
1114 |
25.35 |
|
|
|
7 |
A1 |
1104 |
1061 |
10.69 |
|
|
|
8 |
A1 |
1012 |
973 |
4.62 |
|
|
|
9 |
A1 |
676 |
650 |
1.71 |
|
|
|
10 |
A1 |
408 |
393 |
3.23 |
|
|
|
11 |
A1 |
199 |
191 |
0.38 |
|
|
|
12 |
A2 |
914 |
879 |
0.00 |
|
|
|
13 |
A2 |
551 |
530 |
0.00 |
|
|
|
14 |
A2 |
205 |
197 |
0.00 |
|
|
|
15 |
B1 |
996 |
958 |
0.10 |
|
|
|
16 |
B1 |
894 |
860 |
11.14 |
|
|
|
17 |
B1 |
793 |
762 |
31.75 |
|
|
|
18 |
B1 |
697 |
670 |
17.57 |
|
|
|
19 |
B1 |
446 |
429 |
4.17 |
|
|
|
20 |
B1 |
170 |
163 |
0.07 |
|
|
|
21 |
B2 |
3245 |
3120 |
0.10 |
|
|
|
22 |
B2 |
1657 |
1593 |
76.05 |
|
|
|
23 |
B2 |
1498 |
1440 |
79.42 |
|
|
|
24 |
B2 |
1380 |
1327 |
0.01 |
|
|
|
25 |
B2 |
1276 |
1227 |
4.79 |
|
|
|
26 |
B2 |
1174 |
1129 |
0.11 |
|
|
|
27 |
B2 |
1102 |
1060 |
16.74 |
|
|
|
28 |
B2 |
807 |
776 |
83.97 |
|
|
|
29 |
B2 |
436 |
419 |
3.87 |
|
|
|
30 |
B2 |
371 |
357 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18001.6 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 17308.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.002 |
|
|
|
2 |
C |
0.100 |
|
|
|
3 |
C |
0.100 |
|
|
|
4 |
C |
-0.187 |
|
|
|
5 |
C |
-0.187 |
|
|
|
6 |
C |
0.211 |
|
|
|
7 |
Cl |
-0.064 |
|
|
|
8 |
Cl |
-0.064 |
|
|
|
9 |
H |
0.025 |
|
|
|
10 |
H |
0.019 |
|
|
|
11 |
H |
0.019 |
|
|
|
12 |
H |
0.027 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.620 |
1.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.217 |
0.000 |
0.000 |
y |
0.000 |
-61.097 |
0.000 |
z |
0.000 |
0.000 |
-52.992 |
|
Traceless |
| x | y | z |
x |
-5.172 |
0.000 |
0.000 |
y |
0.000 |
-3.493 |
0.000 |
z |
0.000 |
0.000 |
8.665 |
|
Polar |
3z2-r2 | 17.330 |
x2-y2 | -1.120 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.807 |
0.000 |
0.000 |
y |
0.000 |
17.257 |
0.000 |
z |
0.000 |
0.000 |
13.518 |
<r2> (average value of r
2) Å
2
<r2> |
427.280 |
(<r2>)1/2 |
20.671 |