Vibrational Frequencies calculated at B3LYP/CEP-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' |
3234 |
3123 |
10.78 |
|
|
|
2 |
A' |
3168 |
3059 |
10.12 |
|
|
|
3 |
A' |
3116 |
3009 |
50.23 |
|
|
|
4 |
A' |
3045 |
2941 |
25.63 |
|
|
|
5 |
A' |
3024 |
2920 |
37.63 |
|
|
|
6 |
A' |
1693 |
1635 |
15.13 |
|
|
|
7 |
A' |
1509 |
1457 |
4.95 |
|
|
|
8 |
A' |
1475 |
1425 |
2.18 |
|
|
|
9 |
A' |
1418 |
1369 |
7.70 |
|
|
|
10 |
A' |
1364 |
1317 |
23.10 |
|
|
|
11 |
A' |
1313 |
1268 |
1.75 |
|
|
|
12 |
A' |
1244 |
1202 |
10.18 |
|
|
|
13 |
A' |
1095 |
1058 |
1.61 |
|
|
|
14 |
A' |
1030 |
994 |
6.31 |
|
|
|
15 |
A' |
883 |
852 |
7.46 |
|
|
|
16 |
A' |
818 |
790 |
71.04 |
|
|
|
17 |
A' |
506 |
489 |
3.34 |
|
|
|
18 |
A' |
318 |
307 |
1.34 |
|
|
|
19 |
A' |
181 |
175 |
0.42 |
|
|
|
20 |
A" |
3118 |
3011 |
57.49 |
|
|
|
21 |
A" |
3052 |
2947 |
23.36 |
|
|
|
22 |
A" |
1504 |
1452 |
7.97 |
|
|
|
23 |
A" |
1278 |
1234 |
0.27 |
|
|
|
24 |
A" |
1089 |
1051 |
5.13 |
|
|
|
25 |
A" |
975 |
942 |
63.07 |
|
|
|
26 |
A" |
818 |
790 |
13.14 |
|
|
|
27 |
A" |
716 |
692 |
0.47 |
|
|
|
28 |
A" |
297 |
287 |
1.15 |
|
|
|
29 |
A" |
195 |
188 |
0.73 |
|
|
|
30 |
A" |
137 |
133 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21806.0 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 21058.1 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.435 |
|
|
|
2 |
H |
0.180 |
|
|
|
3 |
H |
0.142 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
C |
-0.267 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
C |
-0.311 |
|
|
|
9 |
Cl |
-0.146 |
|
|
|
10 |
H |
0.305 |
|
|
|
11 |
C |
-0.181 |
|
|
|
12 |
H |
0.307 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.387 |
-0.077 |
0.000 |
2.388 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.473 |
-0.814 |
0.000 |
y |
-0.814 |
-35.290 |
0.000 |
z |
0.000 |
0.000 |
-38.759 |
|
Traceless |
| x | y | z |
x |
-3.448 |
-0.814 |
0.000 |
y |
-0.814 |
4.326 |
0.000 |
z |
0.000 |
0.000 |
-0.878 |
|
Polar |
3z2-r2 | -1.755 |
x2-y2 | -5.183 |
xy | -0.814 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.823 |
-0.428 |
0.000 |
y |
-0.428 |
7.228 |
0.000 |
z |
0.000 |
0.000 |
5.026 |
<r2> (average value of r
2) Å
2
<r2> |
147.062 |
(<r2>)1/2 |
12.127 |