Vibrational Frequencies calculated at HF/CEP-121G
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' |
3996 |
3646 |
142.92 |
|
|
|
2 |
A' |
1922 |
1754 |
329.09 |
|
|
|
3 |
A' |
1531 |
1397 |
83.45 |
|
|
|
4 |
A' |
1324 |
1208 |
87.05 |
|
|
|
5 |
A' |
1276 |
1165 |
311.62 |
|
|
|
6 |
A' |
1176 |
1074 |
368.39 |
|
|
|
7 |
A' |
807 |
737 |
12.63 |
|
|
|
8 |
A' |
672 |
614 |
103.02 |
|
|
|
9 |
A' |
596 |
544 |
19.75 |
|
|
|
10 |
A' |
433 |
395 |
1.17 |
|
|
|
11 |
A' |
403 |
368 |
3.81 |
|
|
|
12 |
A' |
250 |
228 |
1.37 |
|
|
|
13 |
A" |
1263 |
1153 |
304.57 |
|
|
|
14 |
A" |
815 |
744 |
49.35 |
|
|
|
15 |
A" |
588 |
536 |
229.85 |
|
|
|
16 |
A" |
503 |
459 |
1.13 |
|
|
|
17 |
A" |
262 |
239 |
0.28 |
|
|
|
18 |
A" |
51 |
46 |
2.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8934.6 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8152.8 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.601 |
|
|
|
2 |
C |
0.247 |
|
|
|
3 |
O |
-0.474 |
|
|
|
4 |
O |
-0.195 |
|
|
|
5 |
F |
-0.201 |
|
|
|
6 |
F |
-0.216 |
|
|
|
7 |
F |
-0.216 |
|
|
|
8 |
H |
0.454 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.013 |
-2.832 |
0.000 |
3.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.855 |
-3.329 |
0.000 |
y |
-3.329 |
-31.606 |
0.000 |
z |
0.000 |
0.000 |
-38.789 |
|
Traceless |
| x | y | z |
x |
-10.657 |
-3.329 |
0.000 |
y |
-3.329 |
10.716 |
0.000 |
z |
0.000 |
0.000 |
-0.059 |
|
Polar |
3z2-r2 | -0.118 |
x2-y2 | -14.249 |
xy | -3.329 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.586 |
0.078 |
0.000 |
y |
0.078 |
3.804 |
0.000 |
z |
0.000 |
0.000 |
2.911 |
<r2> (average value of r
2) Å
2
<r2> |
138.113 |
(<r2>)1/2 |
11.752 |