Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
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 |
3701 |
3663 |
21.89 |
74.38 |
0.28 |
0.44 |
2 |
A |
3004 |
2973 |
47.33 |
70.75 |
0.45 |
0.62 |
3 |
A |
2912 |
2882 |
74.06 |
92.79 |
0.16 |
0.27 |
4 |
A |
1474 |
1459 |
1.07 |
8.44 |
0.72 |
0.84 |
5 |
A |
1413 |
1399 |
37.85 |
6.23 |
0.75 |
0.85 |
6 |
A |
1370 |
1356 |
14.67 |
5.15 |
0.71 |
0.83 |
7 |
A |
1228 |
1216 |
4.67 |
8.36 |
0.70 |
0.83 |
8 |
A |
1110 |
1099 |
102.79 |
3.68 |
0.23 |
0.37 |
9 |
A |
1041 |
1031 |
142.27 |
2.07 |
0.29 |
0.45 |
10 |
A |
1005 |
994 |
77.58 |
2.40 |
0.55 |
0.71 |
11 |
A |
528 |
522 |
25.33 |
1.70 |
0.58 |
0.73 |
12 |
A |
381 |
377 |
99.42 |
4.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9583.3 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 9484.5 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 PBEPBEultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.040 |
|
|
|
2 |
F |
-0.120 |
|
|
|
3 |
O |
-0.351 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.121 |
|
|
|
6 |
H |
0.293 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.639 |
0.484 |
1.323 |
1.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.170 |
1.525 |
-1.798 |
y |
1.525 |
-15.616 |
-1.320 |
z |
-1.798 |
-1.320 |
-15.727 |
|
Traceless |
| x | y | z |
x |
-3.499 |
1.525 |
-1.798 |
y |
1.525 |
1.833 |
-1.320 |
z |
-1.798 |
-1.320 |
1.666 |
|
Polar |
3z2-r2 | 3.332 |
x2-y2 | -3.554 |
xy | 1.525 |
xz | -1.798 |
yz | -1.320 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.809 |
0.224 |
-0.066 |
y |
0.224 |
2.722 |
-0.157 |
z |
-0.066 |
-0.157 |
2.643 |
<r2> (average value of r
2) Å
2
<r2> |
42.606 |
(<r2>)1/2 |
6.527 |