Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3033 |
3017 |
32.46 |
|
|
|
2 |
A' |
3016 |
3000 |
8.08 |
|
|
|
3 |
A' |
2963 |
2947 |
20.66 |
|
|
|
4 |
A' |
1470 |
1462 |
3.30 |
|
|
|
5 |
A' |
1458 |
1450 |
0.98 |
|
|
|
6 |
A' |
1380 |
1373 |
5.42 |
|
|
|
7 |
A' |
1282 |
1276 |
49.72 |
|
|
|
8 |
A' |
1053 |
1048 |
0.79 |
|
|
|
9 |
A' |
944 |
939 |
23.16 |
|
|
|
10 |
A' |
610 |
607 |
35.23 |
|
|
|
11 |
A' |
318 |
317 |
3.68 |
|
|
|
12 |
A" |
3080 |
3064 |
20.48 |
|
|
|
13 |
A" |
3050 |
3034 |
5.74 |
|
|
|
14 |
A" |
1452 |
1444 |
9.08 |
|
|
|
15 |
A" |
1237 |
1231 |
0.79 |
|
|
|
16 |
A" |
1045 |
1040 |
0.02 |
|
|
|
17 |
A" |
772 |
768 |
3.22 |
|
|
|
18 |
A" |
256 |
254 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14209.4 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 14134.1 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.456 |
|
|
|
2 |
C |
-0.330 |
|
|
|
3 |
H |
0.153 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
Cl |
-0.077 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.247 |
2.010 |
0.000 |
2.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.537 |
-0.376 |
0.000 |
y |
-0.376 |
-26.362 |
0.000 |
z |
0.000 |
0.000 |
-26.832 |
|
Traceless |
| x | y | z |
x |
-0.940 |
-0.376 |
0.000 |
y |
-0.376 |
0.822 |
0.000 |
z |
0.000 |
0.000 |
0.118 |
|
Polar |
3z2-r2 | 0.235 |
x2-y2 | -1.175 |
xy | -0.376 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
82.010 |
(<r2>)1/2 |
9.056 |