Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
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 |
3187 |
3043 |
7.47 |
|
|
|
2 |
A |
3172 |
3028 |
7.59 |
|
|
|
3 |
A |
3144 |
3002 |
10.14 |
|
|
|
4 |
A |
3081 |
2941 |
4.96 |
|
|
|
5 |
A |
1486 |
1419 |
4.35 |
|
|
|
6 |
A |
1483 |
1416 |
5.20 |
|
|
|
7 |
A |
1424 |
1360 |
32.92 |
|
|
|
8 |
A |
1368 |
1307 |
7.53 |
|
|
|
9 |
A |
1319 |
1259 |
48.28 |
|
|
|
10 |
A |
1142 |
1091 |
19.10 |
|
|
|
11 |
A |
1140 |
1089 |
139.14 |
|
|
|
12 |
A |
1044 |
996 |
28.28 |
|
|
|
13 |
A |
916 |
875 |
61.01 |
|
|
|
14 |
A |
697 |
666 |
70.29 |
|
|
|
15 |
A |
480 |
458 |
8.88 |
|
|
|
16 |
A |
380 |
363 |
2.09 |
|
|
|
17 |
A |
327 |
312 |
1.89 |
|
|
|
18 |
A |
256 |
245 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13022.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12433.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.008 |
|
|
|
2 |
C |
-0.534 |
|
|
|
3 |
H |
0.201 |
|
|
|
4 |
F |
-0.238 |
|
|
|
5 |
Cl |
-0.006 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.472 |
-1.610 |
1.015 |
2.406 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.959 |
-1.893 |
0.709 |
y |
-1.893 |
-32.191 |
0.617 |
z |
0.709 |
0.617 |
-29.555 |
|
Traceless |
| x | y | z |
x |
-0.086 |
-1.893 |
0.709 |
y |
-1.893 |
-1.934 |
0.617 |
z |
0.709 |
0.617 |
2.020 |
|
Polar |
3z2-r2 | 4.040 |
x2-y2 | 1.232 |
xy | -1.893 |
xz | 0.709 |
yz | 0.617 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.729 |
0.031 |
0.223 |
y |
0.031 |
5.001 |
0.041 |
z |
0.223 |
0.041 |
4.747 |
<r2> (average value of r
2) Å
2
<r2> |
105.640 |
(<r2>)1/2 |
10.278 |