Vibrational Frequencies calculated at PBE1PBE/6-31G*
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' |
3307 |
3142 |
1.49 |
69.16 |
0.73 |
0.84 |
2 |
A' |
3295 |
3132 |
4.58 |
69.17 |
0.66 |
0.79 |
3 |
A' |
3209 |
3050 |
4.17 |
227.45 |
0.12 |
0.22 |
4 |
A' |
3208 |
3048 |
0.19 |
5.64 |
0.58 |
0.73 |
5 |
A' |
3193 |
3034 |
4.19 |
26.62 |
0.70 |
0.83 |
6 |
A' |
1745 |
1658 |
4.53 |
232.34 |
0.28 |
0.43 |
7 |
A' |
1686 |
1603 |
32.07 |
10.09 |
0.29 |
0.45 |
8 |
A' |
1473 |
1400 |
1.00 |
58.29 |
0.41 |
0.58 |
9 |
A' |
1428 |
1357 |
7.12 |
3.69 |
0.40 |
0.57 |
10 |
A' |
1332 |
1266 |
0.21 |
27.35 |
0.37 |
0.54 |
11 |
A' |
1263 |
1200 |
52.97 |
12.38 |
0.44 |
0.61 |
12 |
A' |
1046 |
994 |
8.23 |
4.46 |
0.60 |
0.75 |
13 |
A' |
919 |
873 |
8.46 |
0.33 |
0.60 |
0.75 |
14 |
A' |
653 |
621 |
25.00 |
11.94 |
0.13 |
0.23 |
15 |
A' |
531 |
505 |
1.01 |
5.99 |
0.57 |
0.73 |
16 |
A' |
392 |
373 |
1.54 |
3.95 |
0.75 |
0.86 |
17 |
A' |
248 |
236 |
0.13 |
2.56 |
0.70 |
0.82 |
18 |
A" |
1018 |
967 |
19.76 |
0.87 |
0.75 |
0.86 |
19 |
A" |
954 |
907 |
41.23 |
1.93 |
0.75 |
0.86 |
20 |
A" |
906 |
861 |
54.77 |
2.07 |
0.75 |
0.86 |
21 |
A" |
768 |
730 |
0.67 |
15.26 |
0.75 |
0.86 |
22 |
A" |
675 |
641 |
0.17 |
2.29 |
0.75 |
0.86 |
23 |
A" |
422 |
401 |
6.23 |
4.69 |
0.75 |
0.86 |
24 |
A" |
152 |
144 |
0.29 |
2.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16910.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 16070.4 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.407 |
|
|
|
2 |
C |
-0.047 |
|
|
|
3 |
C |
-0.103 |
|
|
|
4 |
C |
-0.399 |
|
|
|
5 |
Cl |
0.000 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.182 |
|
|
|
10 |
H |
0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.307 |
0.933 |
0.000 |
1.606 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.094 |
-0.720 |
0.000 |
y |
-0.720 |
-32.306 |
0.000 |
z |
0.000 |
0.000 |
-39.733 |
|
Traceless |
| x | y | z |
x |
1.926 |
-0.720 |
0.000 |
y |
-0.720 |
4.607 |
0.000 |
z |
0.000 |
0.000 |
-6.533 |
|
Polar |
3z2-r2 | -13.066 |
x2-y2 | -1.788 |
xy | -0.720 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.812 |
-1.405 |
0.000 |
y |
-1.405 |
11.480 |
0.000 |
z |
0.000 |
0.000 |
3.034 |
<r2> (average value of r
2) Å
2
<r2> |
152.725 |
(<r2>)1/2 |
12.358 |