Vibrational Frequencies calculated at mPW1PW91/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' |
3132 |
3004 |
22.21 |
|
|
|
2 |
A' |
3104 |
2977 |
11.29 |
|
|
|
3 |
A' |
3057 |
2932 |
15.27 |
|
|
|
4 |
A' |
1501 |
1440 |
3.22 |
|
|
|
5 |
A' |
1493 |
1432 |
1.32 |
|
|
|
6 |
A' |
1414 |
1356 |
6.81 |
|
|
|
7 |
A' |
1319 |
1265 |
31.16 |
|
|
|
8 |
A' |
1098 |
1053 |
0.68 |
|
|
|
9 |
A' |
993 |
953 |
21.27 |
|
|
|
10 |
A' |
686 |
658 |
25.82 |
|
|
|
11 |
A' |
332 |
318 |
2.74 |
|
|
|
12 |
A" |
3168 |
3039 |
16.76 |
|
|
|
13 |
A" |
3141 |
3013 |
2.56 |
|
|
|
14 |
A" |
1484 |
1423 |
8.94 |
|
|
|
15 |
A" |
1279 |
1227 |
0.38 |
|
|
|
16 |
A" |
1081 |
1037 |
0.01 |
|
|
|
17 |
A" |
790 |
758 |
3.43 |
|
|
|
18 |
A" |
258 |
248 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14664.2 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 14065.9 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.247 |
|
|
|
2 |
C |
-0.086 |
|
|
|
3 |
H |
0.088 |
|
|
|
4 |
H |
0.102 |
|
|
|
5 |
H |
0.102 |
|
|
|
6 |
Cl |
-0.182 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.140 |
1.800 |
0.000 |
2.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.771 |
-0.301 |
0.000 |
y |
-0.301 |
-25.580 |
0.000 |
z |
0.000 |
0.000 |
-26.065 |
|
Traceless |
| x | y | z |
x |
-0.949 |
-0.301 |
0.000 |
y |
-0.301 |
0.838 |
0.000 |
z |
0.000 |
0.000 |
0.111 |
|
Polar |
3z2-r2 | 0.222 |
x2-y2 | -1.191 |
xy | -0.301 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.849 |
0.960 |
0.000 |
y |
0.960 |
6.012 |
0.000 |
z |
0.000 |
0.000 |
4.544 |
<r2> (average value of r
2) Å
2
<r2> |
78.663 |
(<r2>)1/2 |
8.869 |