Vibrational Frequencies calculated at HF/3-21G*
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' |
3877 |
3499 |
21.59 |
|
|
|
2 |
A' |
3303 |
2981 |
10.82 |
|
|
|
3 |
A' |
3214 |
2901 |
26.57 |
|
|
|
4 |
A' |
1706 |
1540 |
1.79 |
|
|
|
5 |
A' |
1652 |
1491 |
8.92 |
|
|
|
6 |
A' |
1586 |
1432 |
3.48 |
|
|
|
7 |
A' |
1430 |
1291 |
2.79 |
|
|
|
8 |
A' |
1328 |
1198 |
76.76 |
|
|
|
9 |
A' |
1120 |
1011 |
56.47 |
|
|
|
10 |
A' |
1057 |
954 |
21.92 |
|
|
|
11 |
A' |
773 |
698 |
112.84 |
|
|
|
12 |
A' |
400 |
361 |
1.09 |
|
|
|
13 |
A' |
268 |
242 |
14.43 |
|
|
|
14 |
A" |
3369 |
3041 |
4.19 |
|
|
|
15 |
A" |
3254 |
2937 |
43.81 |
|
|
|
16 |
A" |
1448 |
1307 |
0.42 |
|
|
|
17 |
A" |
1317 |
1189 |
1.78 |
|
|
|
18 |
A" |
1162 |
1049 |
3.49 |
|
|
|
19 |
A" |
891 |
805 |
0.15 |
|
|
|
20 |
A" |
270 |
243 |
187.45 |
|
|
|
21 |
A" |
136 |
123 |
14.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16781.0 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15146.6 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.084 |
|
|
|
2 |
C |
-0.490 |
|
|
|
3 |
Cl |
-0.108 |
|
|
|
4 |
O |
-0.682 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.212 |
|
|
|
7 |
H |
0.278 |
|
|
|
8 |
H |
0.278 |
|
|
|
9 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.089 |
-1.285 |
0.000 |
2.452 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.068 |
-4.951 |
0.000 |
y |
-4.951 |
-30.139 |
0.000 |
z |
0.000 |
0.000 |
-31.610 |
|
Traceless |
| x | y | z |
x |
-2.193 |
-4.951 |
0.000 |
y |
-4.951 |
2.200 |
0.000 |
z |
0.000 |
0.000 |
-0.007 |
|
Polar |
3z2-r2 | -0.013 |
x2-y2 | -2.929 |
xy | -4.951 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.473 |
0.259 |
0.000 |
y |
0.259 |
3.983 |
0.000 |
z |
0.000 |
0.000 |
3.516 |
<r2> (average value of r
2) Å
2
<r2> |
139.428 |
(<r2>)1/2 |
11.808 |