Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3134 |
3093 |
11.14 |
|
|
|
2 |
A' |
3103 |
3063 |
9.09 |
|
|
|
3 |
A' |
3047 |
3008 |
18.07 |
|
|
|
4 |
A' |
2962 |
2923 |
33.02 |
|
|
|
5 |
A' |
1646 |
1624 |
15.83 |
|
|
|
6 |
A' |
1458 |
1439 |
9.89 |
|
|
|
7 |
A' |
1382 |
1364 |
1.51 |
|
|
|
8 |
A' |
1295 |
1278 |
1.54 |
|
|
|
9 |
A' |
1247 |
1230 |
18.76 |
|
|
|
10 |
A' |
1089 |
1075 |
0.61 |
|
|
|
11 |
A' |
943 |
931 |
35.74 |
|
|
|
12 |
A' |
778 |
768 |
41.42 |
|
|
|
13 |
A' |
415 |
410 |
5.53 |
|
|
|
14 |
A' |
252 |
249 |
0.71 |
|
|
|
15 |
A" |
3009 |
2970 |
17.61 |
|
|
|
16 |
A" |
1448 |
1429 |
6.79 |
|
|
|
17 |
A" |
1037 |
1023 |
0.81 |
|
|
|
18 |
A" |
933 |
920 |
45.20 |
|
|
|
19 |
A" |
758 |
748 |
0.86 |
|
|
|
20 |
A" |
227 |
224 |
0.41 |
|
|
|
21 |
A" |
192 |
190 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15177.4 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 14980.1 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.417 |
|
|
|
2 |
C |
0.346 |
|
|
|
3 |
C |
-0.350 |
|
|
|
4 |
Cl |
-0.176 |
|
|
|
5 |
H |
0.112 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.964 |
0.002 |
0.000 |
1.964 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.174 |
-0.104 |
0.000 |
y |
-0.104 |
-29.959 |
0.000 |
z |
0.000 |
0.000 |
-33.340 |
|
Traceless |
| x | y | z |
x |
0.475 |
-0.104 |
0.000 |
y |
-0.104 |
2.298 |
0.000 |
z |
0.000 |
0.000 |
-2.773 |
|
Polar |
3z2-r2 | -5.546 |
x2-y2 | -1.216 |
xy | -0.104 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.526 |
-0.954 |
0.000 |
y |
-0.954 |
7.238 |
0.000 |
z |
0.000 |
0.000 |
5.968 |
<r2> (average value of r
2) Å
2
<r2> |
144.024 |
(<r2>)1/2 |
12.001 |