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 |
3170 |
3052 |
7.64 |
|
|
|
2 |
A |
3142 |
3025 |
19.57 |
|
|
|
3 |
A |
3122 |
3005 |
26.87 |
|
|
|
4 |
A |
3106 |
2990 |
16.37 |
|
|
|
5 |
A |
3097 |
2981 |
9.17 |
|
|
|
6 |
A |
3087 |
2972 |
2.75 |
|
|
|
7 |
A |
3052 |
2938 |
22.17 |
|
|
|
8 |
A |
3045 |
2932 |
5.40 |
|
|
|
9 |
A |
1509 |
1452 |
5.03 |
|
|
|
10 |
A |
1500 |
1444 |
8.02 |
|
|
|
11 |
A |
1498 |
1442 |
6.95 |
|
|
|
12 |
A |
1482 |
1427 |
1.72 |
|
|
|
13 |
A |
1422 |
1369 |
8.29 |
|
|
|
14 |
A |
1405 |
1353 |
14.51 |
|
|
|
15 |
A |
1356 |
1305 |
7.43 |
|
|
|
16 |
A |
1339 |
1289 |
12.14 |
|
|
|
17 |
A |
1299 |
1251 |
23.50 |
|
|
|
18 |
A |
1283 |
1236 |
19.04 |
|
|
|
19 |
A |
1196 |
1151 |
5.97 |
|
|
|
20 |
A |
1138 |
1095 |
12.08 |
|
|
|
21 |
A |
1125 |
1083 |
2.41 |
|
|
|
22 |
A |
1076 |
1036 |
2.74 |
|
|
|
23 |
A |
1038 |
999 |
17.16 |
|
|
|
24 |
A |
967 |
931 |
2.88 |
|
|
|
25 |
A |
922 |
887 |
6.88 |
|
|
|
26 |
A |
786 |
757 |
12.11 |
|
|
|
27 |
A |
758 |
730 |
36.69 |
|
|
|
28 |
A |
626 |
602 |
33.30 |
|
|
|
29 |
A |
439 |
423 |
2.79 |
|
|
|
30 |
A |
409 |
394 |
5.33 |
|
|
|
31 |
A |
340 |
327 |
3.50 |
|
|
|
32 |
A |
256 |
246 |
0.45 |
|
|
|
33 |
A |
242 |
233 |
0.25 |
|
|
|
34 |
A |
151 |
146 |
2.32 |
|
|
|
35 |
A |
117 |
112 |
1.12 |
|
|
|
36 |
A |
77 |
74 |
3.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25287.3 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 24344.1 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 |
C |
-0.621 |
|
|
|
2 |
H |
0.244 |
|
|
|
3 |
H |
0.254 |
|
|
|
4 |
H |
0.232 |
|
|
|
5 |
C |
-0.357 |
|
|
|
6 |
H |
0.272 |
|
|
|
7 |
Cl |
-0.090 |
|
|
|
8 |
C |
-0.420 |
|
|
|
9 |
H |
0.252 |
|
|
|
10 |
H |
0.261 |
|
|
|
11 |
C |
-0.508 |
|
|
|
12 |
H |
0.268 |
|
|
|
13 |
H |
0.300 |
|
|
|
14 |
Cl |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.388 |
1.835 |
1.070 |
2.538 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.412 |
-3.924 |
0.075 |
y |
-3.924 |
-51.528 |
0.118 |
z |
0.075 |
0.118 |
-50.741 |
|
Traceless |
| x | y | z |
x |
-9.278 |
-3.924 |
0.075 |
y |
-3.924 |
4.049 |
0.118 |
z |
0.075 |
0.118 |
5.229 |
|
Polar |
3z2-r2 | 10.458 |
x2-y2 | -8.885 |
xy | -3.924 |
xz | 0.075 |
yz | 0.118 |
|
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> |
368.732 |
(<r2>)1/2 |
19.202 |