Vibrational Frequencies calculated at PBE1PBE/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 |
3178 |
3020 |
15.62 |
|
|
|
2 |
A |
3170 |
3012 |
19.57 |
|
|
|
3 |
A |
3157 |
3000 |
22.80 |
|
|
|
4 |
A |
3152 |
2995 |
27.21 |
|
|
|
5 |
A |
3122 |
2967 |
14.87 |
|
|
|
6 |
A |
3104 |
2950 |
1.11 |
|
|
|
7 |
A |
3077 |
2924 |
16.33 |
|
|
|
8 |
A |
3076 |
2923 |
25.30 |
|
|
|
9 |
A |
3059 |
2907 |
17.63 |
|
|
|
10 |
A |
1533 |
1457 |
7.28 |
|
|
|
11 |
A |
1525 |
1449 |
11.68 |
|
|
|
12 |
A |
1522 |
1447 |
0.82 |
|
|
|
13 |
A |
1513 |
1438 |
8.12 |
|
|
|
14 |
A |
1499 |
1424 |
0.89 |
|
|
|
15 |
A |
1441 |
1369 |
5.79 |
|
|
|
16 |
A |
1437 |
1365 |
8.95 |
|
|
|
17 |
A |
1415 |
1345 |
0.47 |
|
|
|
18 |
A |
1344 |
1277 |
20.53 |
|
|
|
19 |
A |
1335 |
1269 |
3.19 |
|
|
|
20 |
A |
1284 |
1220 |
13.43 |
|
|
|
21 |
A |
1198 |
1139 |
7.52 |
|
|
|
22 |
A |
1152 |
1094 |
2.45 |
|
|
|
23 |
A |
1113 |
1058 |
4.38 |
|
|
|
24 |
A |
1065 |
1012 |
2.29 |
|
|
|
25 |
A |
1019 |
968 |
11.78 |
|
|
|
26 |
A |
985 |
936 |
7.43 |
|
|
|
27 |
A |
871 |
828 |
9.94 |
|
|
|
28 |
A |
806 |
766 |
12.49 |
|
|
|
29 |
A |
634 |
602 |
24.05 |
|
|
|
30 |
A |
465 |
442 |
1.32 |
|
|
|
31 |
A |
393 |
374 |
2.19 |
|
|
|
32 |
A |
329 |
313 |
1.28 |
|
|
|
33 |
A |
256 |
243 |
0.19 |
|
|
|
34 |
A |
234 |
223 |
0.07 |
|
|
|
35 |
A |
218 |
208 |
1.16 |
|
|
|
36 |
A |
117 |
111 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27398.3 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 26036.6 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.510 |
|
|
|
2 |
H |
0.193 |
|
|
|
3 |
H |
0.197 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
C |
-0.258 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
Cl |
-0.088 |
|
|
|
8 |
C |
-0.311 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.186 |
|
|
|
11 |
C |
-0.525 |
|
|
|
12 |
H |
0.171 |
|
|
|
13 |
H |
0.199 |
|
|
|
14 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.835 |
2.081 |
0.372 |
2.273 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.436 |
-1.323 |
-0.313 |
y |
-1.323 |
-39.970 |
0.335 |
z |
-0.313 |
0.335 |
-38.805 |
|
Traceless |
| x | y | z |
x |
-0.048 |
-1.323 |
-0.313 |
y |
-1.323 |
-0.849 |
0.335 |
z |
-0.313 |
0.335 |
0.898 |
|
Polar |
3z2-r2 | 1.795 |
x2-y2 | 0.534 |
xy | -1.323 |
xz | -0.313 |
yz | 0.335 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.205 |
0.306 |
0.047 |
y |
0.306 |
8.612 |
0.206 |
z |
0.047 |
0.206 |
6.571 |
<r2> (average value of r
2) Å
2
<r2> |
180.880 |
(<r2>)1/2 |
13.449 |