Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
3090 |
3081 |
3.44 |
|
|
|
2 |
A |
3050 |
3041 |
15.17 |
|
|
|
3 |
A |
3038 |
3029 |
15.10 |
|
|
|
4 |
A |
3027 |
3018 |
0.54 |
|
|
|
5 |
A |
3021 |
3012 |
4.09 |
|
|
|
6 |
A |
2973 |
2964 |
9.59 |
|
|
|
7 |
A |
1465 |
1460 |
5.41 |
|
|
|
8 |
A |
1457 |
1452 |
6.25 |
|
|
|
9 |
A |
1445 |
1441 |
3.77 |
|
|
|
10 |
A |
1378 |
1374 |
10.22 |
|
|
|
11 |
A |
1341 |
1337 |
2.12 |
|
|
|
12 |
A |
1257 |
1253 |
3.32 |
|
|
|
13 |
A |
1218 |
1214 |
7.35 |
|
|
|
14 |
A |
1169 |
1166 |
22.89 |
|
|
|
15 |
A |
1102 |
1099 |
2.22 |
|
|
|
16 |
A |
1045 |
1042 |
3.44 |
|
|
|
17 |
A |
996 |
993 |
19.01 |
|
|
|
18 |
A |
888 |
886 |
2.67 |
|
|
|
19 |
A |
832 |
830 |
2.15 |
|
|
|
20 |
A |
674 |
672 |
24.22 |
|
|
|
21 |
A |
606 |
605 |
77.10 |
|
|
|
22 |
A |
400 |
399 |
1.05 |
|
|
|
23 |
A |
331 |
330 |
2.98 |
|
|
|
24 |
A |
264 |
263 |
0.24 |
|
|
|
25 |
A |
241 |
240 |
0.33 |
|
|
|
26 |
A |
196 |
195 |
7.51 |
|
|
|
27 |
A |
107 |
107 |
4.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18306.0 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 18251.1 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.088 |
|
|
|
2 |
Cl |
-0.174 |
|
|
|
3 |
H |
0.136 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
C |
-0.004 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
Cl |
-0.181 |
|
|
|
8 |
C |
-0.245 |
|
|
|
9 |
H |
0.106 |
|
|
|
10 |
H |
0.094 |
|
|
|
11 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.032 |
0.609 |
0.112 |
0.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.817 |
0.973 |
-0.285 |
y |
0.973 |
-43.689 |
-0.480 |
z |
-0.285 |
-0.480 |
-44.342 |
|
Traceless |
| x | y | z |
x |
-8.801 |
0.973 |
-0.285 |
y |
0.973 |
4.890 |
-0.480 |
z |
-0.285 |
-0.480 |
3.911 |
|
Polar |
3z2-r2 | 7.822 |
x2-y2 | -9.127 |
xy | 0.973 |
xz | -0.285 |
yz | -0.480 |
|
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> |
250.065 |
(<r2>)1/2 |
15.813 |