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' |
3405 |
3076 |
14.57 |
|
|
|
2 |
A' |
3322 |
3001 |
22.84 |
|
|
|
3 |
A' |
3303 |
2984 |
6.66 |
|
|
|
4 |
A' |
3190 |
2882 |
38.74 |
|
|
|
5 |
A' |
1831 |
1654 |
20.60 |
|
|
|
6 |
A' |
1617 |
1461 |
3.79 |
|
|
|
7 |
A' |
1553 |
1403 |
0.70 |
|
|
|
8 |
A' |
1461 |
1320 |
50.40 |
|
|
|
9 |
A' |
1352 |
1222 |
0.16 |
|
|
|
10 |
A' |
1183 |
1068 |
1.70 |
|
|
|
11 |
A' |
986 |
891 |
20.16 |
|
|
|
12 |
A' |
808 |
730 |
54.96 |
|
|
|
13 |
A' |
597 |
539 |
2.12 |
|
|
|
14 |
A' |
238 |
215 |
1.16 |
|
|
|
15 |
A" |
3243 |
2930 |
38.73 |
|
|
|
16 |
A" |
1620 |
1464 |
7.51 |
|
|
|
17 |
A" |
1166 |
1053 |
4.73 |
|
|
|
18 |
A" |
1059 |
956 |
2.44 |
|
|
|
19 |
A" |
780 |
705 |
60.81 |
|
|
|
20 |
A" |
433 |
391 |
1.64 |
|
|
|
21 |
A" |
121 |
109 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16634.0 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 15027.2 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 |
-0.224 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
C |
-0.556 |
|
|
|
4 |
Cl |
-0.166 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.203 |
|
|
|
8 |
H |
0.172 |
|
|
|
9 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.963 |
0.561 |
0.000 |
2.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.315 |
0.063 |
0.000 |
y |
0.063 |
-28.607 |
0.000 |
z |
0.000 |
0.000 |
-33.042 |
|
Traceless |
| x | y | z |
x |
0.509 |
0.063 |
0.000 |
y |
0.063 |
3.072 |
0.000 |
z |
0.000 |
0.000 |
-3.581 |
|
Polar |
3z2-r2 | -7.162 |
x2-y2 | -1.709 |
xy | 0.063 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.141 |
0.344 |
0.000 |
y |
0.344 |
6.032 |
0.000 |
z |
0.000 |
0.000 |
4.179 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |