Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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' |
3733 |
3688 |
31.62 |
|
|
|
2 |
A' |
3018 |
2982 |
15.67 |
|
|
|
3 |
A' |
2926 |
2891 |
38.59 |
|
|
|
4 |
A' |
1470 |
1452 |
2.63 |
|
|
|
5 |
A' |
1438 |
1421 |
3.13 |
|
|
|
6 |
A' |
1395 |
1378 |
1.82 |
|
|
|
7 |
A' |
1249 |
1234 |
1.36 |
|
|
|
8 |
A' |
1193 |
1178 |
37.01 |
|
|
|
9 |
A' |
1025 |
1013 |
84.22 |
|
|
|
10 |
A' |
997 |
985 |
23.56 |
|
|
|
11 |
A' |
754 |
745 |
57.54 |
|
|
|
12 |
A' |
378 |
373 |
2.34 |
|
|
|
13 |
A' |
238 |
235 |
8.51 |
|
|
|
14 |
A" |
3079 |
3042 |
7.02 |
|
|
|
15 |
A" |
2963 |
2927 |
32.48 |
|
|
|
16 |
A" |
1255 |
1240 |
0.22 |
|
|
|
17 |
A" |
1159 |
1145 |
0.15 |
|
|
|
18 |
A" |
1020 |
1007 |
2.19 |
|
|
|
19 |
A" |
774 |
764 |
0.28 |
|
|
|
20 |
A" |
182 |
180 |
96.25 |
|
|
|
21 |
A" |
112 |
111 |
23.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15178.6 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14994.9 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.042 |
|
|
|
2 |
C |
-0.078 |
|
|
|
3 |
Cl |
-0.159 |
|
|
|
4 |
O |
-0.314 |
|
|
|
5 |
H |
0.085 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.115 |
|
|
|
8 |
H |
0.115 |
|
|
|
9 |
H |
0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.618 |
-0.974 |
0.000 |
1.889 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.270 |
-4.098 |
0.000 |
y |
-4.098 |
-30.129 |
0.000 |
z |
0.000 |
0.000 |
-31.687 |
|
Traceless |
| x | y | z |
x |
-1.362 |
-4.098 |
0.000 |
y |
-4.098 |
1.850 |
0.000 |
z |
0.000 |
0.000 |
-0.488 |
|
Polar |
3z2-r2 | -0.975 |
x2-y2 | -2.141 |
xy | -4.098 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.187 |
0.059 |
0.000 |
y |
0.059 |
5.844 |
0.000 |
z |
0.000 |
0.000 |
5.256 |
<r2> (average value of r
2) Å
2
<r2> |
138.963 |
(<r2>)1/2 |
11.788 |