Vibrational Frequencies calculated at PBEPBE/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' |
3090 |
3069 |
5.70 |
|
|
|
2 |
A' |
2990 |
2969 |
0.33 |
|
|
|
3 |
A' |
1839 |
1827 |
277.06 |
|
|
|
4 |
A' |
1410 |
1401 |
12.41 |
|
|
|
5 |
A' |
1331 |
1322 |
29.48 |
|
|
|
6 |
A' |
1076 |
1069 |
144.95 |
|
|
|
7 |
A' |
933 |
926 |
51.38 |
|
|
|
8 |
A' |
585 |
581 |
118.99 |
|
|
|
9 |
A' |
417 |
414 |
21.89 |
|
|
|
10 |
A' |
331 |
329 |
2.01 |
|
|
|
11 |
A" |
3061 |
3040 |
0.05 |
|
|
|
12 |
A" |
1410 |
1400 |
13.00 |
|
|
|
13 |
A" |
1002 |
995 |
3.20 |
|
|
|
14 |
A" |
502 |
498 |
0.84 |
|
|
|
15 |
A" |
123 |
122 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10050.1 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9980.7 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.175 |
|
|
|
2 |
C |
-0.254 |
|
|
|
3 |
O |
-0.146 |
|
|
|
4 |
Cl |
-0.159 |
|
|
|
5 |
H |
0.121 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.735 |
0.367 |
0.000 |
2.760 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.316 |
2.408 |
0.000 |
y |
2.408 |
-32.331 |
0.000 |
z |
0.000 |
0.000 |
-29.486 |
|
Traceless |
| x | y | z |
x |
1.592 |
2.408 |
0.000 |
y |
2.408 |
-2.929 |
0.000 |
z |
0.000 |
0.000 |
1.337 |
|
Polar |
3z2-r2 | 2.674 |
x2-y2 | 3.014 |
xy | 2.408 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.099 |
0.556 |
0.000 |
y |
0.556 |
7.754 |
0.000 |
z |
0.000 |
0.000 |
4.110 |
<r2> (average value of r
2) Å
2
<r2> |
102.725 |
(<r2>)1/2 |
10.135 |