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 |
A1 |
3267 |
3105 |
0.67 |
|
|
|
2 |
A1 |
3259 |
3097 |
1.58 |
|
|
|
3 |
A1 |
3231 |
3070 |
4.71 |
|
|
|
4 |
A1 |
1658 |
1576 |
26.29 |
|
|
|
5 |
A1 |
1468 |
1395 |
14.64 |
|
|
|
6 |
A1 |
1163 |
1105 |
22.32 |
|
|
|
7 |
A1 |
1117 |
1062 |
13.68 |
|
|
|
8 |
A1 |
1016 |
965 |
5.56 |
|
|
|
9 |
A1 |
680 |
646 |
1.98 |
|
|
|
10 |
A1 |
409 |
388 |
3.21 |
|
|
|
11 |
A1 |
201 |
191 |
0.45 |
|
|
|
12 |
A2 |
908 |
863 |
0.00 |
|
|
|
13 |
A2 |
547 |
520 |
0.00 |
|
|
|
14 |
A2 |
207 |
196 |
0.00 |
|
|
|
15 |
B1 |
986 |
937 |
0.32 |
|
|
|
16 |
B1 |
885 |
841 |
15.21 |
|
|
|
17 |
B1 |
791 |
751 |
44.43 |
|
|
|
18 |
B1 |
689 |
654 |
12.24 |
|
|
|
19 |
B1 |
446 |
424 |
3.64 |
|
|
|
20 |
B1 |
171 |
162 |
0.03 |
|
|
|
21 |
B2 |
3254 |
3093 |
0.65 |
|
|
|
22 |
B2 |
1662 |
1579 |
76.70 |
|
|
|
23 |
B2 |
1519 |
1443 |
75.51 |
|
|
|
24 |
B2 |
1376 |
1308 |
0.12 |
|
|
|
25 |
B2 |
1307 |
1242 |
3.06 |
|
|
|
26 |
B2 |
1200 |
1141 |
0.23 |
|
|
|
27 |
B2 |
1121 |
1066 |
23.20 |
|
|
|
28 |
B2 |
809 |
769 |
88.20 |
|
|
|
29 |
B2 |
437 |
415 |
3.81 |
|
|
|
30 |
B2 |
373 |
355 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18076.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 17178.4 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 |
-0.168 |
|
|
|
2 |
C |
-0.153 |
|
|
|
3 |
C |
-0.153 |
|
|
|
4 |
C |
-0.117 |
|
|
|
5 |
C |
-0.117 |
|
|
|
6 |
C |
-0.144 |
|
|
|
7 |
Cl |
0.022 |
|
|
|
8 |
Cl |
0.022 |
|
|
|
9 |
H |
0.191 |
|
|
|
10 |
H |
0.200 |
|
|
|
11 |
H |
0.200 |
|
|
|
12 |
H |
0.216 |
|
|
|
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 |
1.770 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-61.965 |
0.000 |
0.000 |
y |
0.000 |
-61.356 |
0.000 |
z |
0.000 |
0.000 |
-52.482 |
|
Traceless |
| x | y | z |
x |
-5.045 |
0.000 |
0.000 |
y |
0.000 |
-4.133 |
0.000 |
z |
0.000 |
0.000 |
9.178 |
|
Polar |
3z2-r2 | 18.356 |
x2-y2 | -0.608 |
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 |
4.535 |
0.000 |
0.000 |
y |
0.000 |
16.789 |
0.000 |
z |
0.000 |
0.000 |
13.019 |
<r2> (average value of r
2) Å
2
<r2> |
426.416 |
(<r2>)1/2 |
20.650 |