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 |
3199 |
3040 |
4.87 |
|
|
|
2 |
A |
3182 |
3024 |
12.31 |
|
|
|
3 |
A |
3162 |
3004 |
16.90 |
|
|
|
4 |
A |
3140 |
2984 |
10.56 |
|
|
|
5 |
A |
3126 |
2970 |
10.95 |
|
|
|
6 |
A |
3116 |
2961 |
4.45 |
|
|
|
7 |
A |
3084 |
2930 |
18.54 |
|
|
|
8 |
A |
3078 |
2925 |
2.39 |
|
|
|
9 |
A |
1523 |
1447 |
4.30 |
|
|
|
10 |
A |
1517 |
1442 |
4.61 |
|
|
|
11 |
A |
1513 |
1438 |
8.57 |
|
|
|
12 |
A |
1501 |
1426 |
1.48 |
|
|
|
13 |
A |
1438 |
1366 |
8.35 |
|
|
|
14 |
A |
1419 |
1349 |
13.11 |
|
|
|
15 |
A |
1364 |
1296 |
7.46 |
|
|
|
16 |
A |
1344 |
1277 |
13.95 |
|
|
|
17 |
A |
1307 |
1242 |
19.65 |
|
|
|
18 |
A |
1287 |
1223 |
15.88 |
|
|
|
19 |
A |
1203 |
1143 |
8.80 |
|
|
|
20 |
A |
1148 |
1091 |
7.74 |
|
|
|
21 |
A |
1137 |
1081 |
3.37 |
|
|
|
22 |
A |
1089 |
1035 |
2.02 |
|
|
|
23 |
A |
1052 |
1000 |
17.94 |
|
|
|
24 |
A |
975 |
926 |
1.92 |
|
|
|
25 |
A |
933 |
887 |
6.53 |
|
|
|
26 |
A |
793 |
754 |
16.66 |
|
|
|
27 |
A |
780 |
741 |
29.11 |
|
|
|
28 |
A |
645 |
613 |
29.86 |
|
|
|
29 |
A |
443 |
421 |
2.75 |
|
|
|
30 |
A |
415 |
395 |
5.41 |
|
|
|
31 |
A |
343 |
326 |
3.61 |
|
|
|
32 |
A |
260 |
247 |
0.40 |
|
|
|
33 |
A |
246 |
234 |
0.20 |
|
|
|
34 |
A |
153 |
145 |
2.34 |
|
|
|
35 |
A |
120 |
114 |
1.23 |
|
|
|
36 |
A |
81 |
77 |
3.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25556.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 24285.9 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 |
-0.511 |
|
|
|
2 |
H |
0.198 |
|
|
|
3 |
H |
0.203 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
C |
-0.274 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
Cl |
-0.075 |
|
|
|
8 |
C |
-0.313 |
|
|
|
9 |
H |
0.201 |
|
|
|
10 |
H |
0.209 |
|
|
|
11 |
C |
-0.444 |
|
|
|
12 |
H |
0.219 |
|
|
|
13 |
H |
0.245 |
|
|
|
14 |
Cl |
-0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.399 |
1.742 |
1.046 |
2.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.087 |
-3.812 |
0.084 |
y |
-3.812 |
-50.646 |
0.056 |
z |
0.084 |
0.056 |
-49.871 |
|
Traceless |
| x | y | z |
x |
-8.829 |
-3.812 |
0.084 |
y |
-3.812 |
3.833 |
0.056 |
z |
0.084 |
0.056 |
4.995 |
|
Polar |
3z2-r2 | 9.991 |
x2-y2 | -8.442 |
xy | -3.812 |
xz | 0.084 |
yz | 0.056 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.074 |
0.426 |
-0.239 |
y |
0.426 |
9.099 |
0.190 |
z |
-0.239 |
0.190 |
7.212 |
<r2> (average value of r
2) Å
2
<r2> |
366.038 |
(<r2>)1/2 |
19.132 |