Vibrational Frequencies calculated at B97D3/6-311G**
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' |
3053 |
3010 |
35.75 |
|
|
|
2 |
A' |
3029 |
2986 |
14.04 |
|
|
|
3 |
A' |
2981 |
2938 |
21.27 |
|
|
|
4 |
A' |
1476 |
1454 |
2.60 |
|
|
|
5 |
A' |
1462 |
1441 |
0.61 |
|
|
|
6 |
A' |
1387 |
1367 |
4.97 |
|
|
|
7 |
A' |
1295 |
1277 |
43.04 |
|
|
|
8 |
A' |
1068 |
1053 |
0.86 |
|
|
|
9 |
A' |
958 |
944 |
23.23 |
|
|
|
10 |
A' |
621 |
612 |
35.96 |
|
|
|
11 |
A' |
325 |
321 |
3.64 |
|
|
|
12 |
A" |
3096 |
3051 |
30.75 |
|
|
|
13 |
A" |
3066 |
3022 |
4.55 |
|
|
|
14 |
A" |
1457 |
1436 |
7.66 |
|
|
|
15 |
A" |
1252 |
1234 |
1.35 |
|
|
|
16 |
A" |
1059 |
1044 |
0.13 |
|
|
|
17 |
A" |
780 |
769 |
4.29 |
|
|
|
18 |
A" |
261 |
257 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14312.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 14107.6 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.291 |
|
|
|
2 |
C |
-0.300 |
|
|
|
3 |
H |
0.117 |
|
|
|
4 |
H |
0.134 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
Cl |
-0.134 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.251 |
1.957 |
0.000 |
2.322 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.140 |
-0.332 |
0.000 |
y |
-0.332 |
-25.979 |
0.000 |
z |
0.000 |
0.000 |
-26.499 |
|
Traceless |
| x | y | z |
x |
-0.901 |
-0.332 |
0.000 |
y |
-0.332 |
0.840 |
0.000 |
z |
0.000 |
0.000 |
0.061 |
|
Polar |
3z2-r2 | 0.122 |
x2-y2 | -1.161 |
xy | -0.332 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.490 |
1.179 |
0.000 |
y |
1.179 |
5.892 |
0.000 |
z |
0.000 |
0.000 |
4.060 |
<r2> (average value of r
2) Å
2
<r2> |
80.524 |
(<r2>)1/2 |
8.974 |