Vibrational Frequencies calculated at PBE1PBE/cc-pVDZ
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' |
3860 |
3711 |
45.10 |
|
|
|
2 |
A' |
3112 |
2992 |
14.50 |
|
|
|
3 |
A' |
3010 |
2894 |
40.24 |
|
|
|
4 |
A' |
1504 |
1446 |
2.16 |
|
|
|
5 |
A' |
1474 |
1417 |
5.42 |
|
|
|
6 |
A' |
1449 |
1393 |
1.00 |
|
|
|
7 |
A' |
1289 |
1240 |
6.66 |
|
|
|
8 |
A' |
1228 |
1181 |
45.29 |
|
|
|
9 |
A' |
1118 |
1075 |
91.48 |
|
|
|
10 |
A' |
1047 |
1006 |
15.78 |
|
|
|
11 |
A' |
794 |
763 |
66.52 |
|
|
|
12 |
A' |
394 |
379 |
1.96 |
|
|
|
13 |
A' |
246 |
237 |
9.02 |
|
|
|
14 |
A" |
3184 |
3061 |
6.55 |
|
|
|
15 |
A" |
3054 |
2936 |
44.01 |
|
|
|
16 |
A" |
1291 |
1241 |
0.05 |
|
|
|
17 |
A" |
1195 |
1149 |
0.61 |
|
|
|
18 |
A" |
1047 |
1006 |
2.95 |
|
|
|
19 |
A" |
802 |
771 |
0.20 |
|
|
|
20 |
A" |
221 |
212 |
114.16 |
|
|
|
21 |
A" |
126 |
121 |
15.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15720.4 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15115.1 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.104 |
|
|
|
2 |
C |
-0.116 |
|
|
|
3 |
Cl |
-0.140 |
|
|
|
4 |
O |
-0.276 |
|
|
|
5 |
H |
0.041 |
|
|
|
6 |
H |
0.041 |
|
|
|
7 |
H |
0.097 |
|
|
|
8 |
H |
0.097 |
|
|
|
9 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.865 |
-0.965 |
0.000 |
2.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.497 |
-4.012 |
0.000 |
y |
-4.012 |
-29.671 |
0.000 |
z |
0.000 |
0.000 |
-31.145 |
|
Traceless |
| x | y | z |
x |
-1.089 |
-4.012 |
0.000 |
y |
-4.012 |
1.650 |
0.000 |
z |
0.000 |
0.000 |
-0.561 |
|
Polar |
3z2-r2 | -1.122 |
x2-y2 | -1.826 |
xy | -4.012 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.894 |
0.143 |
0.000 |
y |
0.143 |
4.740 |
0.000 |
z |
0.000 |
0.000 |
4.110 |
<r2> (average value of r
2) Å
2
<r2> |
137.322 |
(<r2>)1/2 |
11.718 |