Vibrational Frequencies calculated at PBE1PBE/cc-pVTZ
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' |
3274 |
3146 |
1.09 |
68.88 |
0.74 |
0.85 |
2 |
A' |
3262 |
3134 |
3.00 |
70.14 |
0.62 |
0.77 |
3 |
A' |
3174 |
3051 |
4.46 |
259.89 |
0.14 |
0.25 |
4 |
A' |
3172 |
3048 |
0.03 |
4.33 |
0.69 |
0.82 |
5 |
A' |
3163 |
3040 |
2.23 |
28.92 |
0.50 |
0.67 |
6 |
A' |
1719 |
1652 |
4.62 |
290.53 |
0.26 |
0.41 |
7 |
A' |
1663 |
1598 |
41.03 |
13.65 |
0.27 |
0.42 |
8 |
A' |
1448 |
1392 |
1.54 |
48.41 |
0.43 |
0.60 |
9 |
A' |
1403 |
1348 |
9.42 |
3.62 |
0.42 |
0.59 |
10 |
A' |
1316 |
1265 |
0.19 |
31.91 |
0.30 |
0.47 |
11 |
A' |
1249 |
1201 |
48.44 |
11.28 |
0.44 |
0.61 |
12 |
A' |
1035 |
995 |
5.58 |
4.81 |
0.54 |
0.70 |
13 |
A' |
910 |
874 |
8.96 |
0.43 |
0.75 |
0.86 |
14 |
A' |
652 |
627 |
22.27 |
12.57 |
0.11 |
0.20 |
15 |
A' |
529 |
508 |
1.14 |
6.62 |
0.51 |
0.68 |
16 |
A' |
388 |
373 |
1.77 |
3.62 |
0.75 |
0.86 |
17 |
A' |
245 |
235 |
0.13 |
2.39 |
0.68 |
0.81 |
18 |
A" |
1017 |
977 |
15.09 |
1.27 |
0.75 |
0.86 |
19 |
A" |
963 |
926 |
40.64 |
2.55 |
0.75 |
0.86 |
20 |
A" |
914 |
878 |
45.10 |
2.85 |
0.75 |
0.86 |
21 |
A" |
773 |
742 |
1.07 |
4.30 |
0.75 |
0.86 |
22 |
A" |
677 |
651 |
0.01 |
0.50 |
0.75 |
0.86 |
23 |
A" |
427 |
410 |
8.60 |
1.50 |
0.75 |
0.86 |
24 |
A" |
158 |
152 |
0.32 |
1.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16765.0 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 16111.1 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.281 |
|
|
|
2 |
C |
0.118 |
|
|
|
3 |
C |
-0.092 |
|
|
|
4 |
C |
-0.260 |
|
|
|
5 |
Cl |
-0.120 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.125 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.195 |
0.865 |
0.000 |
1.476 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.562 |
-0.602 |
0.000 |
y |
-0.602 |
-32.999 |
0.000 |
z |
0.000 |
0.000 |
-40.100 |
|
Traceless |
| x | y | z |
x |
1.988 |
-0.602 |
0.000 |
y |
-0.602 |
4.332 |
0.000 |
z |
0.000 |
0.000 |
-6.320 |
|
Polar |
3z2-r2 | -12.640 |
x2-y2 | -1.563 |
xy | -0.602 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.822 |
-1.516 |
0.000 |
y |
-1.516 |
12.489 |
0.000 |
z |
0.000 |
0.000 |
4.850 |
<r2> (average value of r
2) Å
2
<r2> |
151.771 |
(<r2>)1/2 |
12.320 |