Vibrational Frequencies calculated at HF/CEP-121G
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 |
3411 |
3112 |
23.28 |
|
|
|
2 |
A |
3368 |
3073 |
10.62 |
|
|
|
3 |
A |
3346 |
3053 |
5.20 |
|
|
|
4 |
A |
3291 |
3003 |
13.90 |
|
|
|
5 |
A |
3273 |
2986 |
16.01 |
|
|
|
6 |
A |
1650 |
1506 |
1.49 |
|
|
|
7 |
A |
1624 |
1482 |
7.89 |
|
|
|
8 |
A |
1564 |
1427 |
0.49 |
|
|
|
9 |
A |
1426 |
1301 |
44.90 |
|
|
|
10 |
A |
1374 |
1253 |
1.02 |
|
|
|
11 |
A |
1324 |
1208 |
2.72 |
|
|
|
12 |
A |
1284 |
1172 |
2.83 |
|
|
|
13 |
A |
1264 |
1154 |
2.03 |
|
|
|
14 |
A |
1185 |
1081 |
5.57 |
|
|
|
15 |
A |
1156 |
1055 |
0.30 |
|
|
|
16 |
A |
1043 |
951 |
30.32 |
|
|
|
17 |
A |
972 |
887 |
1.64 |
|
|
|
18 |
A |
907 |
828 |
26.18 |
|
|
|
19 |
A |
845 |
771 |
41.41 |
|
|
|
20 |
A |
742 |
677 |
99.30 |
|
|
|
21 |
A |
435 |
397 |
0.19 |
|
|
|
22 |
A |
385 |
351 |
6.39 |
|
|
|
23 |
A |
223 |
203 |
21.77 |
|
|
|
24 |
A |
89 |
81 |
14.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18088.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 16506.0 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.500 |
|
|
|
2 |
Cl |
-0.084 |
|
|
|
3 |
C |
0.215 |
|
|
|
4 |
C |
-0.149 |
|
|
|
5 |
O |
-0.417 |
|
|
|
6 |
H |
0.216 |
|
|
|
7 |
H |
0.214 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.489 |
0.634 |
-0.072 |
0.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.938 |
7.354 |
0.759 |
y |
7.354 |
-35.588 |
-0.412 |
z |
0.759 |
-0.412 |
-34.269 |
|
Traceless |
| x | y | z |
x |
-12.010 |
7.354 |
0.759 |
y |
7.354 |
5.016 |
-0.412 |
z |
0.759 |
-0.412 |
6.994 |
|
Polar |
3z2-r2 | 13.989 |
x2-y2 | -11.350 |
xy | 7.354 |
xz | 0.759 |
yz | -0.412 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.932 |
-0.526 |
-0.600 |
y |
-0.526 |
6.005 |
-0.068 |
z |
-0.600 |
-0.068 |
4.938 |
<r2> (average value of r
2) Å
2
<r2> |
116.615 |
(<r2>)1/2 |
10.799 |