Vibrational Frequencies calculated at B3LYPultrafine/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' |
3830 |
3703 |
39.40 |
|
|
|
2 |
A' |
3093 |
2990 |
15.37 |
|
|
|
3 |
A' |
3000 |
2900 |
37.05 |
|
|
|
4 |
A' |
1530 |
1479 |
2.15 |
|
|
|
5 |
A' |
1496 |
1447 |
3.45 |
|
|
|
6 |
A' |
1452 |
1403 |
2.30 |
|
|
|
7 |
A' |
1298 |
1255 |
0.75 |
|
|
|
8 |
A' |
1231 |
1190 |
49.86 |
|
|
|
9 |
A' |
1054 |
1019 |
87.61 |
|
|
|
10 |
A' |
1017 |
983 |
17.89 |
|
|
|
11 |
A' |
754 |
729 |
67.20 |
|
|
|
12 |
A' |
384 |
372 |
1.73 |
|
|
|
13 |
A' |
246 |
238 |
8.95 |
|
|
|
14 |
A" |
3152 |
3047 |
7.44 |
|
|
|
15 |
A" |
3035 |
2934 |
34.29 |
|
|
|
16 |
A" |
1305 |
1261 |
0.06 |
|
|
|
17 |
A" |
1205 |
1165 |
0.54 |
|
|
|
18 |
A" |
1058 |
1023 |
2.19 |
|
|
|
19 |
A" |
804 |
778 |
0.17 |
|
|
|
20 |
A" |
201 |
194 |
107.49 |
|
|
|
21 |
A" |
120 |
116 |
18.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15633.0 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15112.4 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.037 |
|
|
|
2 |
C |
-0.108 |
|
|
|
3 |
Cl |
-0.182 |
|
|
|
4 |
O |
-0.342 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.070 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.127 |
|
|
|
9 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.773 |
-0.956 |
0.000 |
2.014 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.437 |
-4.174 |
0.000 |
y |
-4.174 |
-30.149 |
0.000 |
z |
0.000 |
0.000 |
-31.588 |
|
Traceless |
| x | y | z |
x |
-1.568 |
-4.174 |
0.000 |
y |
-4.174 |
1.864 |
0.000 |
z |
0.000 |
0.000 |
-0.295 |
|
Polar |
3z2-r2 | -0.591 |
x2-y2 | -2.288 |
xy | -4.174 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.884 |
0.124 |
0.000 |
y |
0.124 |
5.515 |
0.000 |
z |
0.000 |
0.000 |
4.857 |
<r2> (average value of r
2) Å
2
<r2> |
139.141 |
(<r2>)1/2 |
11.796 |