Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3209 |
3089 |
12.05 |
|
|
|
2 |
A |
3160 |
3043 |
10.26 |
|
|
|
3 |
A |
3119 |
3003 |
36.38 |
|
|
|
4 |
A |
3112 |
2996 |
41.43 |
|
|
|
5 |
A |
3071 |
2956 |
10.38 |
|
|
|
6 |
A |
3040 |
2927 |
34.35 |
|
|
|
7 |
A |
3026 |
2914 |
28.51 |
|
|
|
8 |
A |
1707 |
1643 |
26.50 |
|
|
|
9 |
A |
1518 |
1461 |
8.09 |
|
|
|
10 |
A |
1511 |
1454 |
9.59 |
|
|
|
11 |
A |
1492 |
1436 |
5.02 |
|
|
|
12 |
A |
1419 |
1366 |
3.43 |
|
|
|
13 |
A |
1362 |
1311 |
1.17 |
|
|
|
14 |
A |
1326 |
1277 |
10.36 |
|
|
|
15 |
A |
1307 |
1258 |
7.52 |
|
|
|
16 |
A |
1259 |
1212 |
6.94 |
|
|
|
17 |
A |
1149 |
1106 |
1.62 |
|
|
|
18 |
A |
1095 |
1054 |
2.12 |
|
|
|
19 |
A |
1046 |
1007 |
10.49 |
|
|
|
20 |
A |
966 |
930 |
54.33 |
|
|
|
21 |
A |
918 |
884 |
4.84 |
|
|
|
22 |
A |
838 |
807 |
57.72 |
|
|
|
23 |
A |
810 |
780 |
11.33 |
|
|
|
24 |
A |
761 |
733 |
9.44 |
|
|
|
25 |
A |
443 |
426 |
1.90 |
|
|
|
26 |
A |
379 |
365 |
3.65 |
|
|
|
27 |
A |
293 |
282 |
0.31 |
|
|
|
28 |
A |
201 |
194 |
0.18 |
|
|
|
29 |
A |
166 |
160 |
0.27 |
|
|
|
30 |
A |
101 |
97 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21901.1 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 21084.2 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.228 |
|
|
|
2 |
C |
-0.128 |
|
|
|
3 |
H |
0.263 |
|
|
|
4 |
Cl |
-0.056 |
|
|
|
5 |
C |
-0.318 |
|
|
|
6 |
H |
0.226 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
C |
-0.479 |
|
|
|
9 |
H |
0.226 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
H |
0.231 |
|
|
|
12 |
C |
-0.649 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.095 |
0.494 |
-0.026 |
2.153 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.070 |
0.138 |
0.661 |
y |
0.138 |
-38.092 |
-1.887 |
z |
0.661 |
-1.887 |
-38.329 |
|
Traceless |
| x | y | z |
x |
-1.860 |
0.138 |
0.661 |
y |
0.138 |
1.107 |
-1.887 |
z |
0.661 |
-1.887 |
0.753 |
|
Polar |
3z2-r2 | 1.505 |
x2-y2 | -1.978 |
xy | 0.138 |
xz | 0.661 |
yz | -1.887 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
237.610 |
(<r2>)1/2 |
15.415 |