Vibrational Frequencies calculated at PBEPBE/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 |
A |
3182 |
3136 |
12.27 |
|
|
|
2 |
A |
3112 |
3068 |
7.25 |
|
|
|
3 |
A |
3095 |
3051 |
9.12 |
|
|
|
4 |
A |
3085 |
3041 |
1.95 |
|
|
|
5 |
A |
3024 |
2981 |
15.13 |
|
|
|
6 |
A |
1679 |
1655 |
0.88 |
|
|
|
7 |
A |
1463 |
1442 |
5.00 |
|
|
|
8 |
A |
1421 |
1401 |
6.59 |
|
|
|
9 |
A |
1296 |
1277 |
2.56 |
|
|
|
10 |
A |
1256 |
1238 |
34.59 |
|
|
|
11 |
A |
1202 |
1185 |
1.81 |
|
|
|
12 |
A |
1098 |
1083 |
1.13 |
|
|
|
13 |
A |
994 |
980 |
13.80 |
|
|
|
14 |
A |
937 |
923 |
7.72 |
|
|
|
15 |
A |
912 |
899 |
35.91 |
|
|
|
16 |
A |
886 |
873 |
7.08 |
|
|
|
17 |
A |
721 |
711 |
58.99 |
|
|
|
18 |
A |
584 |
575 |
11.49 |
|
|
|
19 |
A |
393 |
388 |
1.01 |
|
|
|
20 |
A |
275 |
271 |
7.37 |
|
|
|
21 |
A |
110 |
108 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15361.7 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15142.0 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.342 |
|
|
|
2 |
C |
-0.031 |
|
|
|
3 |
C |
-0.457 |
|
|
|
4 |
Cl |
-0.078 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.216 |
|
|
|
9 |
H |
0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.953 |
1.003 |
0.321 |
2.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.156 |
-1.080 |
-0.768 |
y |
-1.080 |
-30.863 |
-0.924 |
z |
-0.768 |
-0.924 |
-30.537 |
|
Traceless |
| x | y | z |
x |
-1.456 |
-1.080 |
-0.768 |
y |
-1.080 |
0.483 |
-0.924 |
z |
-0.768 |
-0.924 |
0.973 |
|
Polar |
3z2-r2 | 1.946 |
x2-y2 | -1.293 |
xy | -1.080 |
xz | -0.768 |
yz | -0.924 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.120 |
-0.147 |
-0.809 |
y |
-0.147 |
4.651 |
-0.422 |
z |
-0.809 |
-0.422 |
5.030 |
<r2> (average value of r
2) Å
2
<r2> |
131.546 |
(<r2>)1/2 |
11.469 |