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 |
3384 |
3062 |
6.77 |
|
|
|
2 |
A |
3303 |
2988 |
5.80 |
|
|
|
3 |
A |
3274 |
2962 |
15.01 |
|
|
|
4 |
A |
3266 |
2954 |
4.07 |
|
|
|
5 |
A |
3221 |
2913 |
17.31 |
|
|
|
6 |
A |
1850 |
1673 |
13.52 |
|
|
|
7 |
A |
1599 |
1447 |
4.21 |
|
|
|
8 |
A |
1566 |
1417 |
8.26 |
|
|
|
9 |
A |
1445 |
1307 |
36.59 |
|
|
|
10 |
A |
1429 |
1292 |
0.08 |
|
|
|
11 |
A |
1309 |
1185 |
3.83 |
|
|
|
12 |
A |
1158 |
1048 |
4.40 |
|
|
|
13 |
A |
1121 |
1014 |
4.77 |
|
|
|
14 |
A |
1089 |
985 |
56.76 |
|
|
|
15 |
A |
1028 |
930 |
3.01 |
|
|
|
16 |
A |
990 |
896 |
11.25 |
|
|
|
17 |
A |
775 |
701 |
28.13 |
|
|
|
18 |
A |
610 |
551 |
15.08 |
|
|
|
19 |
A |
552 |
499 |
7.98 |
|
|
|
20 |
A |
254 |
230 |
0.75 |
|
|
|
21 |
A |
158 |
143 |
1.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16689.9 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15097.7 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 |
-2.260 |
|
|
|
2 |
C |
0.458 |
|
|
|
3 |
C |
-0.174 |
|
|
|
4 |
Cl |
-0.554 |
|
|
|
5 |
H |
0.581 |
|
|
|
6 |
H |
0.531 |
|
|
|
7 |
H |
0.617 |
|
|
|
8 |
H |
0.401 |
|
|
|
9 |
H |
0.400 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.465 |
1.490 |
-0.000 |
2.089 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.669 |
0.368 |
0.002 |
y |
0.368 |
-28.677 |
-0.000 |
z |
0.002 |
-0.000 |
-33.674 |
|
Traceless |
| x | y | z |
x |
-1.494 |
0.368 |
0.002 |
y |
0.368 |
4.495 |
-0.000 |
z |
0.002 |
-0.000 |
-3.001 |
|
Polar |
3z2-r2 | -6.001 |
x2-y2 | -3.993 |
xy | 0.368 |
xz | 0.002 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.406 |
0.244 |
-0.000 |
y |
0.244 |
8.257 |
-0.000 |
z |
-0.000 |
-0.000 |
5.854 |
<r2> (average value of r
2) Å
2
<r2> |
116.277 |
(<r2>)1/2 |
10.783 |