Vibrational Frequencies calculated at HF/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 |
A1 |
3362 |
3059 |
0.51 |
|
|
|
2 |
A1 |
3349 |
3048 |
22.25 |
|
|
|
3 |
A1 |
3324 |
3025 |
0.18 |
|
|
|
4 |
A1 |
1785 |
1624 |
69.14 |
|
|
|
5 |
A1 |
1656 |
1508 |
95.92 |
|
|
|
6 |
A1 |
1368 |
1245 |
112.54 |
|
|
|
7 |
A1 |
1264 |
1150 |
8.66 |
|
|
|
8 |
A1 |
1111 |
1011 |
2.87 |
|
|
|
9 |
A1 |
1087 |
989 |
0.65 |
|
|
|
10 |
A1 |
884 |
804 |
25.16 |
|
|
|
11 |
A1 |
563 |
512 |
5.25 |
|
|
|
12 |
A2 |
1096 |
997 |
0.00 |
|
|
|
13 |
A2 |
929 |
846 |
0.00 |
|
|
|
14 |
A2 |
465 |
423 |
0.00 |
|
|
|
15 |
B1 |
1112 |
1012 |
0.33 |
|
|
|
16 |
B1 |
1018 |
927 |
12.78 |
|
|
|
17 |
B1 |
851 |
775 |
79.52 |
|
|
|
18 |
B1 |
766 |
697 |
24.38 |
|
|
|
19 |
B1 |
564 |
513 |
10.65 |
|
|
|
20 |
B1 |
265 |
242 |
0.10 |
|
|
|
21 |
B2 |
3359 |
3057 |
10.35 |
|
|
|
22 |
B2 |
3334 |
3034 |
10.83 |
|
|
|
23 |
B2 |
1782 |
1622 |
14.25 |
|
|
|
24 |
B2 |
1607 |
1463 |
2.48 |
|
|
|
25 |
B2 |
1447 |
1316 |
1.00 |
|
|
|
26 |
B2 |
1320 |
1202 |
0.02 |
|
|
|
27 |
B2 |
1194 |
1087 |
0.01 |
|
|
|
28 |
B2 |
1153 |
1049 |
7.14 |
|
|
|
29 |
B2 |
672 |
612 |
0.17 |
|
|
|
30 |
B2 |
443 |
403 |
2.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21563.9 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 19625.3 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.237 |
|
|
|
2 |
C |
0.373 |
|
|
|
3 |
C |
-0.265 |
|
|
|
4 |
C |
-0.265 |
|
|
|
5 |
C |
-0.126 |
|
|
|
6 |
C |
-0.126 |
|
|
|
7 |
C |
-0.178 |
|
|
|
8 |
H |
0.172 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
H |
0.162 |
|
|
|
11 |
H |
0.162 |
|
|
|
12 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.616 |
1.616 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.581 |
0.000 |
0.000 |
y |
0.000 |
-34.276 |
0.000 |
z |
0.000 |
0.000 |
-40.550 |
|
Traceless |
| x | y | z |
x |
-6.168 |
0.000 |
0.000 |
y |
0.000 |
7.790 |
0.000 |
z |
0.000 |
0.000 |
-1.622 |
|
Polar |
3z2-r2 | -3.244 |
x2-y2 | -9.305 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.024 |
0.000 |
0.000 |
y |
0.000 |
10.795 |
0.000 |
z |
0.000 |
0.000 |
10.873 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |