Vibrational Frequencies calculated at HF/STO-3G
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 |
3769 |
3077 |
0.31 |
|
|
|
2 |
A |
3762 |
3072 |
1.60 |
|
|
|
3 |
A |
3748 |
3060 |
1.91 |
|
|
|
4 |
A |
3664 |
2992 |
0.68 |
|
|
|
5 |
A |
3620 |
2956 |
1.76 |
|
|
|
6 |
A |
3581 |
2924 |
0.13 |
|
|
|
7 |
A |
1811 |
1478 |
1.73 |
|
|
|
8 |
A |
1806 |
1474 |
3.63 |
|
|
|
9 |
A |
1764 |
1440 |
2.28 |
|
|
|
10 |
A |
1720 |
1404 |
0.69 |
|
|
|
11 |
A |
1627 |
1328 |
2.53 |
|
|
|
12 |
A |
1557 |
1271 |
5.75 |
|
|
|
13 |
A |
1470 |
1200 |
33.25 |
|
|
|
14 |
A |
1423 |
1162 |
28.57 |
|
|
|
15 |
A |
1330 |
1086 |
2.95 |
|
|
|
16 |
A |
1273 |
1039 |
4.86 |
|
|
|
17 |
A |
1221 |
997 |
13.39 |
|
|
|
18 |
A |
1087 |
888 |
2.19 |
|
|
|
19 |
A |
1016 |
830 |
0.24 |
|
|
|
20 |
A |
946 |
773 |
39.80 |
|
|
|
21 |
A |
864 |
706 |
30.21 |
|
|
|
22 |
A |
453 |
370 |
1.08 |
|
|
|
23 |
A |
391 |
320 |
2.87 |
|
|
|
24 |
A |
306 |
250 |
1.52 |
|
|
|
25 |
A |
245 |
200 |
0.50 |
|
|
|
26 |
A |
216 |
176 |
9.67 |
|
|
|
27 |
A |
105 |
86 |
8.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22387.0 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18279.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
Cl |
-0.174 |
|
|
|
3 |
H |
0.111 |
|
|
|
4 |
H |
0.107 |
|
|
|
5 |
C |
0.029 |
|
|
|
6 |
H |
0.103 |
|
|
|
7 |
Cl |
-0.189 |
|
|
|
8 |
C |
-0.179 |
|
|
|
9 |
H |
0.087 |
|
|
|
10 |
H |
0.079 |
|
|
|
11 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.009 |
0.582 |
0.161 |
0.604 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.343 |
1.678 |
-0.656 |
y |
1.678 |
-40.473 |
-0.427 |
z |
-0.656 |
-0.427 |
-40.843 |
|
Traceless |
| x | y | z |
x |
-12.686 |
1.678 |
-0.656 |
y |
1.678 |
6.620 |
-0.427 |
z |
-0.656 |
-0.427 |
6.065 |
|
Polar |
3z2-r2 | 12.131 |
x2-y2 | -12.871 |
xy | 1.678 |
xz | -0.656 |
yz | -0.427 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.562 |
-0.885 |
0.476 |
y |
-0.885 |
2.924 |
-0.151 |
z |
0.476 |
-0.151 |
2.452 |
<r2> (average value of r
2) Å
2
<r2> |
246.180 |
(<r2>)1/2 |
15.690 |