Vibrational Frequencies calculated at PBEPBE/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 |
3099 |
3071 |
2.90 |
|
|
|
2 |
A |
3058 |
3030 |
17.46 |
|
|
|
3 |
A |
3047 |
3019 |
31.61 |
|
|
|
4 |
A |
3032 |
3005 |
12.25 |
|
|
|
5 |
A |
3024 |
2996 |
1.15 |
|
|
|
6 |
A |
3003 |
2976 |
2.17 |
|
|
|
7 |
A |
2976 |
2949 |
25.71 |
|
|
|
8 |
A |
2966 |
2939 |
8.70 |
|
|
|
9 |
A |
1459 |
1445 |
8.90 |
|
|
|
10 |
A |
1450 |
1437 |
9.11 |
|
|
|
11 |
A |
1429 |
1416 |
4.41 |
|
|
|
12 |
A |
1422 |
1410 |
6.20 |
|
|
|
13 |
A |
1366 |
1354 |
4.87 |
|
|
|
14 |
A |
1351 |
1339 |
0.40 |
|
|
|
15 |
A |
1292 |
1281 |
4.56 |
|
|
|
16 |
A |
1280 |
1269 |
3.10 |
|
|
|
17 |
A |
1255 |
1244 |
8.80 |
|
|
|
18 |
A |
1206 |
1195 |
8.91 |
|
|
|
19 |
A |
1167 |
1156 |
13.08 |
|
|
|
20 |
A |
1100 |
1090 |
1.47 |
|
|
|
21 |
A |
1065 |
1056 |
1.79 |
|
|
|
22 |
A |
1037 |
1027 |
3.96 |
|
|
|
23 |
A |
1016 |
1006 |
1.01 |
|
|
|
24 |
A |
924 |
916 |
11.89 |
|
|
|
25 |
A |
808 |
801 |
4.21 |
|
|
|
26 |
A |
790 |
783 |
14.23 |
|
|
|
27 |
A |
707 |
701 |
51.74 |
|
|
|
28 |
A |
634 |
628 |
49.19 |
|
|
|
29 |
A |
449 |
445 |
1.93 |
|
|
|
30 |
A |
373 |
369 |
1.94 |
|
|
|
31 |
A |
285 |
282 |
0.10 |
|
|
|
32 |
A |
235 |
233 |
0.32 |
|
|
|
33 |
A |
210 |
208 |
2.59 |
|
|
|
34 |
A |
183 |
181 |
3.81 |
|
|
|
35 |
A |
111 |
110 |
3.56 |
|
|
|
36 |
A |
91 |
90 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24449.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 24227.3 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.145 |
|
|
|
2 |
H |
0.213 |
|
|
|
3 |
H |
0.197 |
|
|
|
4 |
C |
-0.289 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
Cl |
-0.076 |
|
|
|
7 |
C |
-0.328 |
|
|
|
8 |
C |
-0.215 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.130 |
|
|
|
11 |
H |
0.123 |
|
|
|
12 |
C |
-0.325 |
|
|
|
13 |
H |
0.158 |
|
|
|
14 |
Cl |
-0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.370 |
0.757 |
0.281 |
0.888 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.541 |
3.410 |
-0.254 |
y |
3.410 |
-51.801 |
-0.188 |
z |
-0.254 |
-0.188 |
-51.498 |
|
Traceless |
| x | y | z |
x |
-6.892 |
3.410 |
-0.254 |
y |
3.410 |
3.218 |
-0.188 |
z |
-0.254 |
-0.188 |
3.674 |
|
Polar |
3z2-r2 | 7.347 |
x2-y2 | -6.740 |
xy | 3.410 |
xz | -0.254 |
yz | -0.188 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.834 |
-1.185 |
0.202 |
y |
-1.185 |
10.680 |
-0.185 |
z |
0.202 |
-0.185 |
7.766 |
<r2> (average value of r
2) Å
2
<r2> |
326.854 |
(<r2>)1/2 |
18.079 |