Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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' |
3541 |
3127 |
1.23 |
|
|
|
2 |
A' |
3540 |
3126 |
0.66 |
|
|
|
3 |
A' |
3360 |
2967 |
0.30 |
|
|
|
4 |
A' |
3299 |
2913 |
16.84 |
|
|
|
5 |
A' |
1700 |
1501 |
3.34 |
|
|
|
6 |
A' |
1688 |
1491 |
4.22 |
|
|
|
7 |
A' |
1577 |
1393 |
6.98 |
|
|
|
8 |
A' |
1508 |
1332 |
26.34 |
|
|
|
9 |
A' |
1309 |
1156 |
18.27 |
|
|
|
10 |
A' |
1274 |
1125 |
14.02 |
|
|
|
11 |
A' |
1063 |
939 |
0.86 |
|
|
|
12 |
A' |
891 |
787 |
0.25 |
|
|
|
13 |
A' |
488 |
431 |
0.41 |
|
|
|
14 |
A' |
353 |
312 |
0.40 |
|
|
|
15 |
A' |
215 |
190 |
0.01 |
|
|
|
16 |
A" |
3539 |
3126 |
0.00 |
|
|
|
17 |
A" |
3538 |
3125 |
0.39 |
|
|
|
18 |
A" |
3359 |
2967 |
0.37 |
|
|
|
19 |
A" |
1687 |
1490 |
0.24 |
|
|
|
20 |
A" |
1682 |
1485 |
0.40 |
|
|
|
21 |
A" |
1563 |
1380 |
5.61 |
|
|
|
22 |
A" |
1482 |
1308 |
16.39 |
|
|
|
23 |
A" |
1224 |
1081 |
12.55 |
|
|
|
24 |
A" |
1028 |
907 |
0.00 |
|
|
|
25 |
A" |
1008 |
890 |
1.05 |
|
|
|
26 |
A" |
400 |
353 |
1.63 |
|
|
|
27 |
A" |
180 |
159 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23247.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 20529.5 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.049 |
|
|
|
2 |
F |
-0.116 |
|
|
|
3 |
H |
0.066 |
|
|
|
4 |
C |
-0.244 |
|
|
|
5 |
C |
-0.244 |
|
|
|
6 |
H |
0.081 |
|
|
|
7 |
H |
0.081 |
|
|
|
8 |
H |
0.082 |
|
|
|
9 |
H |
0.082 |
|
|
|
10 |
H |
0.081 |
|
|
|
11 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.767 |
-0.691 |
0.000 |
1.032 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.389 |
0.783 |
0.000 |
y |
0.783 |
-23.895 |
0.000 |
z |
0.000 |
0.000 |
-23.020 |
|
Traceless |
| x | y | z |
x |
0.069 |
0.783 |
0.000 |
y |
0.783 |
-0.691 |
0.000 |
z |
0.000 |
0.000 |
0.622 |
|
Polar |
3z2-r2 | 1.244 |
x2-y2 | 0.506 |
xy | 0.783 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.522 |
-0.140 |
0.000 |
y |
-0.140 |
2.494 |
0.000 |
z |
0.000 |
0.000 |
2.628 |
<r2> (average value of r
2) Å
2
<r2> |
87.092 |
(<r2>)1/2 |
9.332 |