Vibrational Frequencies calculated at B1B95/6-311G*
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' |
3187 |
3055 |
4.60 |
|
|
|
2 |
A' |
3144 |
3014 |
4.34 |
|
|
|
3 |
A' |
3115 |
2986 |
16.71 |
|
|
|
4 |
A' |
1498 |
1436 |
7.55 |
|
|
|
5 |
A' |
1363 |
1306 |
20.71 |
|
|
|
6 |
A' |
1294 |
1240 |
2.94 |
|
|
|
7 |
A' |
1230 |
1179 |
25.08 |
|
|
|
8 |
A' |
1062 |
1018 |
3.85 |
|
|
|
9 |
A' |
882 |
846 |
15.84 |
|
|
|
10 |
A' |
814 |
781 |
2.52 |
|
|
|
11 |
A' |
724 |
694 |
122.19 |
|
|
|
12 |
A' |
389 |
373 |
0.10 |
|
|
|
13 |
A' |
338 |
324 |
0.47 |
|
|
|
14 |
A' |
156 |
149 |
8.64 |
|
|
|
15 |
A' |
84 |
81 |
0.98 |
|
|
|
16 |
A" |
3183 |
3052 |
0.93 |
|
|
|
17 |
A" |
3116 |
2987 |
0.15 |
|
|
|
18 |
A" |
1477 |
1416 |
8.76 |
|
|
|
19 |
A" |
1414 |
1356 |
0.00 |
|
|
|
20 |
A" |
1319 |
1264 |
1.45 |
|
|
|
21 |
A" |
1186 |
1137 |
0.73 |
|
|
|
22 |
A" |
1147 |
1099 |
0.19 |
|
|
|
23 |
A" |
872 |
836 |
5.45 |
|
|
|
24 |
A" |
757 |
726 |
17.00 |
|
|
|
25 |
A" |
281 |
269 |
10.11 |
|
|
|
26 |
A" |
248 |
238 |
0.99 |
|
|
|
27 |
A" |
30 |
29 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17154.8 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 16444.6 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.365 |
|
|
|
2 |
C |
-0.496 |
|
|
|
3 |
C |
-0.496 |
|
|
|
4 |
Cl |
-0.045 |
|
|
|
5 |
Cl |
-0.045 |
|
|
|
6 |
Cl |
-0.045 |
|
|
|
7 |
H |
0.315 |
|
|
|
8 |
H |
0.306 |
|
|
|
9 |
H |
0.306 |
|
|
|
10 |
H |
0.283 |
|
|
|
11 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.236 |
1.644 |
0.000 |
1.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.443 |
-2.296 |
0.000 |
y |
-2.296 |
-63.136 |
0.000 |
z |
0.000 |
0.000 |
-58.626 |
|
Traceless |
| x | y | z |
x |
4.439 |
-2.296 |
0.000 |
y |
-2.296 |
-5.602 |
0.000 |
z |
0.000 |
0.000 |
1.163 |
|
Polar |
3z2-r2 | 2.326 |
x2-y2 | 6.694 |
xy | -2.296 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.628 |
1.117 |
0.000 |
y |
1.117 |
13.371 |
0.000 |
z |
0.000 |
0.000 |
8.503 |
<r2> (average value of r
2) Å
2
<r2> |
361.971 |
(<r2>)1/2 |
19.026 |