Vibrational Frequencies calculated at HF/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3399 |
3074 |
0.00 |
|
|
|
2 |
A1 |
3389 |
3065 |
8.14 |
|
|
|
3 |
A1 |
3357 |
3036 |
8.16 |
|
|
|
4 |
A1 |
1766 |
1597 |
27.73 |
|
|
|
5 |
A1 |
1563 |
1414 |
17.36 |
|
|
|
6 |
A1 |
1231 |
1113 |
27.12 |
|
|
|
7 |
A1 |
1177 |
1065 |
14.96 |
|
|
|
8 |
A1 |
1084 |
980 |
4.03 |
|
|
|
9 |
A1 |
726 |
656 |
2.48 |
|
|
|
10 |
A1 |
430 |
389 |
3.44 |
|
|
|
11 |
A1 |
212 |
192 |
0.30 |
|
|
|
12 |
A2 |
1018 |
921 |
0.00 |
|
|
|
13 |
A2 |
596 |
539 |
0.00 |
|
|
|
14 |
A2 |
225 |
203 |
0.00 |
|
|
|
15 |
B1 |
1102 |
997 |
0.15 |
|
|
|
16 |
B1 |
995 |
900 |
13.84 |
|
|
|
17 |
B1 |
876 |
792 |
49.02 |
|
|
|
18 |
B1 |
749 |
677 |
26.07 |
|
|
|
19 |
B1 |
486 |
440 |
6.36 |
|
|
|
20 |
B1 |
184 |
167 |
0.14 |
|
|
|
21 |
B2 |
3383 |
3060 |
4.04 |
|
|
|
22 |
B2 |
1772 |
1603 |
83.19 |
|
|
|
23 |
B2 |
1630 |
1475 |
71.12 |
|
|
|
24 |
B2 |
1433 |
1296 |
1.95 |
|
|
|
25 |
B2 |
1305 |
1181 |
0.09 |
|
|
|
26 |
B2 |
1204 |
1089 |
20.67 |
|
|
|
27 |
B2 |
1177 |
1065 |
12.07 |
|
|
|
28 |
B2 |
849 |
768 |
94.18 |
|
|
|
29 |
B2 |
465 |
421 |
4.02 |
|
|
|
30 |
B2 |
398 |
360 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19091.5 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 17266.3 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
C |
-0.146 |
|
|
|
3 |
C |
-0.146 |
|
|
|
4 |
C |
-0.145 |
|
|
|
5 |
C |
-0.145 |
|
|
|
6 |
C |
-0.069 |
|
|
|
7 |
Cl |
-0.091 |
|
|
|
8 |
Cl |
-0.091 |
|
|
|
9 |
H |
0.238 |
|
|
|
10 |
H |
0.257 |
|
|
|
11 |
H |
0.257 |
|
|
|
12 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.049 |
2.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-64.295 |
0.000 |
0.000 |
y |
0.000 |
-64.261 |
0.000 |
z |
0.000 |
0.000 |
-53.835 |
|
Traceless |
| x | y | z |
x |
-5.247 |
0.000 |
0.000 |
y |
0.000 |
-5.196 |
0.000 |
z |
0.000 |
0.000 |
10.443 |
|
Polar |
3z2-r2 | 20.887 |
x2-y2 | -0.034 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.982 |
0.000 |
0.000 |
y |
0.000 |
16.441 |
0.000 |
z |
0.000 |
0.000 |
12.859 |
<r2> (average value of r
2) Å
2
<r2> |
425.609 |
(<r2>)1/2 |
20.630 |