Vibrational Frequencies calculated at HF/daug-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' |
3326 |
3009 |
1.86 |
|
|
|
2 |
A' |
3289 |
2975 |
3.51 |
|
|
|
3 |
A' |
3254 |
2943 |
16.73 |
|
|
|
4 |
A' |
1622 |
1467 |
4.55 |
|
|
|
5 |
A' |
1468 |
1328 |
17.11 |
|
|
|
6 |
A' |
1383 |
1251 |
1.85 |
|
|
|
7 |
A' |
1323 |
1196 |
30.30 |
|
|
|
8 |
A' |
1132 |
1024 |
1.31 |
|
|
|
9 |
A' |
931 |
842 |
14.32 |
|
|
|
10 |
A' |
870 |
787 |
2.27 |
|
|
|
11 |
A' |
756 |
684 |
157.76 |
|
|
|
12 |
A' |
418 |
378 |
0.42 |
|
|
|
13 |
A' |
359 |
325 |
0.61 |
|
|
|
14 |
A' |
177 |
160 |
7.21 |
|
|
|
15 |
A' |
113 |
102 |
3.05 |
|
|
|
16 |
A" |
3321 |
3004 |
0.38 |
|
|
|
17 |
A" |
3251 |
2941 |
0.17 |
|
|
|
18 |
A" |
1603 |
1450 |
7.86 |
|
|
|
19 |
A" |
1516 |
1371 |
0.54 |
|
|
|
20 |
A" |
1413 |
1278 |
6.56 |
|
|
|
21 |
A" |
1258 |
1138 |
0.76 |
|
|
|
22 |
A" |
1191 |
1077 |
0.00 |
|
|
|
23 |
A" |
936 |
847 |
3.70 |
|
|
|
24 |
A" |
797 |
721 |
17.39 |
|
|
|
25 |
A" |
279 |
253 |
13.60 |
|
|
|
26 |
A" |
266 |
241 |
0.05 |
|
|
|
27 |
A" |
9i |
8i |
1.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18119.4 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 16390.8 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.461 |
|
|
|
2 |
C |
-0.444 |
|
|
|
3 |
C |
-0.444 |
|
|
|
4 |
Cl |
-0.757 |
|
|
|
5 |
Cl |
-0.568 |
|
|
|
6 |
Cl |
-0.568 |
|
|
|
7 |
H |
0.607 |
|
|
|
8 |
H |
0.354 |
|
|
|
9 |
H |
0.354 |
|
|
|
10 |
H |
0.502 |
|
|
|
11 |
H |
0.502 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.288 |
1.663 |
0.000 |
1.688 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.140 |
-2.494 |
0.000 |
y |
-2.494 |
-63.737 |
0.000 |
z |
0.000 |
0.000 |
-58.604 |
|
Traceless |
| x | y | z |
x |
5.030 |
-2.494 |
0.000 |
y |
-2.494 |
-6.365 |
0.000 |
z |
0.000 |
0.000 |
1.335 |
|
Polar |
3z2-r2 | 2.669 |
x2-y2 | 7.597 |
xy | -2.494 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.176 |
0.965 |
0.000 |
y |
0.965 |
14.087 |
0.000 |
z |
0.000 |
0.000 |
10.870 |
<r2> (average value of r
2) Å
2
<r2> |
363.717 |
(<r2>)1/2 |
19.071 |