Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ
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' |
3882 |
3733 |
50.65 |
|
|
|
2 |
A' |
3106 |
2987 |
13.71 |
|
|
|
3 |
A' |
3019 |
2903 |
34.09 |
|
|
|
4 |
A' |
1519 |
1461 |
3.63 |
|
|
|
5 |
A' |
1487 |
1431 |
4.40 |
|
|
|
6 |
A' |
1447 |
1392 |
1.88 |
|
|
|
7 |
A' |
1295 |
1245 |
1.67 |
|
|
|
8 |
A' |
1231 |
1184 |
39.01 |
|
|
|
9 |
A' |
1089 |
1047 |
102.87 |
|
|
|
10 |
A' |
1035 |
995 |
12.83 |
|
|
|
11 |
A' |
787 |
757 |
63.32 |
|
|
|
12 |
A' |
393 |
378 |
2.43 |
|
|
|
13 |
A' |
246 |
237 |
8.96 |
|
|
|
14 |
A" |
3169 |
3048 |
4.41 |
|
|
|
15 |
A" |
3058 |
2941 |
25.75 |
|
|
|
16 |
A" |
1303 |
1253 |
0.09 |
|
|
|
17 |
A" |
1205 |
1159 |
0.43 |
|
|
|
18 |
A" |
1059 |
1018 |
1.62 |
|
|
|
19 |
A" |
796 |
766 |
0.29 |
|
|
|
20 |
A" |
209 |
201 |
106.40 |
|
|
|
21 |
A" |
119 |
115 |
18.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15726.3 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 15125.6 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 HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.108 |
|
|
|
2 |
C |
-0.192 |
|
|
|
3 |
Cl |
-0.287 |
|
|
|
4 |
O |
-0.439 |
|
|
|
5 |
H |
0.235 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.221 |
|
|
|
9 |
H |
0.113 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.667 |
-0.974 |
0.000 |
1.931 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.724 |
-4.245 |
0.000 |
y |
-4.245 |
-30.058 |
0.000 |
z |
0.000 |
0.000 |
-31.630 |
|
Traceless |
| x | y | z |
x |
-1.879 |
-4.245 |
0.000 |
y |
-4.245 |
2.119 |
0.000 |
z |
0.000 |
0.000 |
-0.239 |
|
Polar |
3z2-r2 | -0.479 |
x2-y2 | -2.665 |
xy | -4.245 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.512 |
0.073 |
0.000 |
y |
0.073 |
6.339 |
0.000 |
z |
0.000 |
0.000 |
5.829 |
<r2> (average value of r
2) Å
2
<r2> |
137.367 |
(<r2>)1/2 |
11.720 |