Vibrational Frequencies calculated at PBEPBE/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 |
A' |
3058 |
3041 |
15.93 |
|
|
|
2 |
A' |
3012 |
2994 |
16.08 |
|
|
|
3 |
A' |
2975 |
2958 |
15.17 |
|
|
|
4 |
A' |
1424 |
1416 |
2.27 |
|
|
|
5 |
A' |
1415 |
1407 |
0.53 |
|
|
|
6 |
A' |
1340 |
1333 |
4.85 |
|
|
|
7 |
A' |
1246 |
1239 |
36.64 |
|
|
|
8 |
A' |
1061 |
1055 |
1.09 |
|
|
|
9 |
A' |
957 |
951 |
22.16 |
|
|
|
10 |
A' |
651 |
647 |
26.77 |
|
|
|
11 |
A' |
323 |
321 |
3.40 |
|
|
|
12 |
A" |
3088 |
3070 |
18.79 |
|
|
|
13 |
A" |
3064 |
3046 |
0.00 |
|
|
|
14 |
A" |
1403 |
1395 |
7.89 |
|
|
|
15 |
A" |
1217 |
1210 |
0.61 |
|
|
|
16 |
A" |
1023 |
1017 |
0.04 |
|
|
|
17 |
A" |
763 |
758 |
4.11 |
|
|
|
18 |
A" |
260 |
258 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14138.9 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 14056.9 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.048 |
|
|
|
2 |
C |
-0.122 |
|
|
|
3 |
H |
0.043 |
|
|
|
4 |
H |
0.053 |
|
|
|
5 |
H |
0.053 |
|
|
|
6 |
Cl |
-0.142 |
|
|
|
7 |
H |
0.081 |
|
|
|
8 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.099 |
1.731 |
0.000 |
2.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.607 |
-0.219 |
0.000 |
y |
-0.219 |
-25.517 |
0.000 |
z |
0.000 |
0.000 |
-26.079 |
|
Traceless |
| x | y | z |
x |
-0.809 |
-0.219 |
0.000 |
y |
-0.219 |
0.827 |
0.000 |
z |
0.000 |
0.000 |
-0.017 |
|
Polar |
3z2-r2 | -0.035 |
x2-y2 | -1.091 |
xy | -0.219 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.325 |
1.016 |
0.000 |
y |
1.016 |
5.594 |
0.000 |
z |
0.000 |
0.000 |
4.029 |
<r2> (average value of r
2) Å
2
<r2> |
80.222 |
(<r2>)1/2 |
8.957 |