Vibrational Frequencies calculated at HF/aug-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' |
3239 |
2949 |
45.71 |
|
|
|
2 |
A' |
3221 |
2932 |
4.90 |
|
|
|
3 |
A' |
3162 |
2879 |
24.42 |
|
|
|
4 |
A' |
1619 |
1474 |
2.43 |
|
|
|
5 |
A' |
1614 |
1469 |
1.09 |
|
|
|
6 |
A' |
1540 |
1402 |
3.80 |
|
|
|
7 |
A' |
1436 |
1307 |
45.51 |
|
|
|
8 |
A' |
1169 |
1064 |
1.35 |
|
|
|
9 |
A' |
1046 |
953 |
19.11 |
|
|
|
10 |
A' |
708 |
645 |
43.97 |
|
|
|
11 |
A' |
354 |
323 |
3.05 |
|
|
|
12 |
A" |
3293 |
2998 |
17.46 |
|
|
|
13 |
A" |
3242 |
2952 |
14.34 |
|
|
|
14 |
A" |
1602 |
1458 |
7.63 |
|
|
|
15 |
A" |
1380 |
1257 |
0.08 |
|
|
|
16 |
A" |
1170 |
1066 |
0.00 |
|
|
|
17 |
A" |
847 |
771 |
1.85 |
|
|
|
18 |
A" |
279 |
254 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15460.9 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 14075.6 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.883 |
|
|
|
2 |
C |
-0.289 |
|
|
|
3 |
H |
0.299 |
|
|
|
4 |
H |
0.317 |
|
|
|
5 |
H |
0.317 |
|
|
|
6 |
Cl |
-0.322 |
|
|
|
7 |
H |
0.281 |
|
|
|
8 |
H |
0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.253 |
2.007 |
0.000 |
2.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.226 |
-0.431 |
0.000 |
y |
-0.431 |
-25.942 |
0.000 |
z |
0.000 |
0.000 |
-26.381 |
|
Traceless |
| x | y | z |
x |
-1.065 |
-0.431 |
0.000 |
y |
-0.431 |
0.862 |
0.000 |
z |
0.000 |
0.000 |
0.203 |
|
Polar |
3z2-r2 | 0.406 |
x2-y2 | -1.285 |
xy | -0.431 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.212 |
0.831 |
0.000 |
y |
0.831 |
6.327 |
0.000 |
z |
0.000 |
0.000 |
5.100 |
<r2> (average value of r
2) Å
2
<r2> |
79.039 |
(<r2>)1/2 |
8.890 |