Vibrational Frequencies calculated at LSDA/cc-pVDZ
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' |
3088 |
3054 |
7.30 |
|
|
|
2 |
A' |
3066 |
3033 |
18.30 |
|
|
|
3 |
A' |
3010 |
2977 |
5.58 |
|
|
|
4 |
A' |
2976 |
2943 |
12.88 |
|
|
|
5 |
A' |
1403 |
1388 |
8.29 |
|
|
|
6 |
A' |
1387 |
1372 |
13.04 |
|
|
|
7 |
A' |
1324 |
1310 |
13.30 |
|
|
|
8 |
A' |
1208 |
1195 |
27.13 |
|
|
|
9 |
A' |
1133 |
1121 |
19.02 |
|
|
|
10 |
A' |
1022 |
1011 |
18.87 |
|
|
|
11 |
A' |
908 |
898 |
7.15 |
|
|
|
12 |
A' |
633 |
626 |
23.80 |
|
|
|
13 |
A' |
409 |
404 |
2.18 |
|
|
|
14 |
A' |
327 |
323 |
1.78 |
|
|
|
15 |
A' |
274 |
271 |
0.24 |
|
|
|
16 |
A" |
3087 |
3053 |
5.75 |
|
|
|
17 |
A" |
3062 |
3028 |
0.18 |
|
|
|
18 |
A" |
2973 |
2941 |
7.82 |
|
|
|
19 |
A" |
1377 |
1362 |
0.50 |
|
|
|
20 |
A" |
1375 |
1360 |
0.06 |
|
|
|
21 |
A" |
1328 |
1313 |
27.69 |
|
|
|
22 |
A" |
1280 |
1266 |
0.42 |
|
|
|
23 |
A" |
1143 |
1131 |
1.56 |
|
|
|
24 |
A" |
908 |
898 |
0.01 |
|
|
|
25 |
A" |
887 |
877 |
2.53 |
|
|
|
26 |
A" |
314 |
311 |
2.27 |
|
|
|
27 |
A" |
244 |
241 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20073.7 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 19852.9 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.110 |
|
|
|
2 |
C |
-0.252 |
|
|
|
3 |
C |
-0.098 |
|
|
|
4 |
C |
-0.098 |
|
|
|
5 |
H |
0.100 |
|
|
|
6 |
H |
0.072 |
|
|
|
7 |
H |
0.072 |
|
|
|
8 |
H |
0.080 |
|
|
|
9 |
H |
0.080 |
|
|
|
10 |
H |
0.077 |
|
|
|
11 |
H |
0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.597 |
-1.308 |
0.000 |
2.064 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.669 |
0.495 |
0.000 |
y |
0.495 |
-33.523 |
0.000 |
z |
0.000 |
0.000 |
-32.433 |
|
Traceless |
| x | y | z |
x |
0.310 |
0.495 |
0.000 |
y |
0.495 |
-0.972 |
0.000 |
z |
0.000 |
0.000 |
0.662 |
|
Polar |
3z2-r2 | 1.324 |
x2-y2 | 0.854 |
xy | 0.495 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.849 |
-1.182 |
0.000 |
y |
-1.182 |
6.884 |
0.000 |
z |
0.000 |
0.000 |
6.638 |
<r2> (average value of r
2) Å
2
<r2> |
118.623 |
(<r2>)1/2 |
10.891 |