Vibrational Frequencies calculated at mPW1PW91/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' |
3774 |
3317 |
11.11 |
|
|
|
2 |
A' |
1910 |
1679 |
62.38 |
|
|
|
3 |
A' |
1489 |
1308 |
5.25 |
|
|
|
4 |
A' |
1346 |
1183 |
69.13 |
|
|
|
5 |
A' |
1227 |
1078 |
95.34 |
|
|
|
6 |
A' |
1135 |
998 |
150.33 |
|
|
|
7 |
A' |
766 |
673 |
1.82 |
|
|
|
8 |
A' |
596 |
524 |
53.86 |
|
|
|
9 |
A' |
533 |
468 |
11.07 |
|
|
|
10 |
A' |
376 |
330 |
0.18 |
|
|
|
11 |
A' |
333 |
293 |
1.88 |
|
|
|
12 |
A' |
174 |
153 |
0.35 |
|
|
|
13 |
A" |
1311 |
1152 |
121.34 |
|
|
|
14 |
A" |
687 |
604 |
16.17 |
|
|
|
15 |
A" |
617 |
543 |
68.80 |
|
|
|
16 |
A" |
444 |
390 |
0.29 |
|
|
|
17 |
A" |
200 |
176 |
0.00 |
|
|
|
18 |
A" |
18 |
16 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8467.2 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 7441.8 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 mPW1PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.287 |
|
|
|
2 |
C |
0.186 |
|
|
|
3 |
O |
-0.216 |
|
|
|
4 |
O |
-0.201 |
|
|
|
5 |
F |
-0.090 |
|
|
|
6 |
F |
-0.091 |
|
|
|
7 |
F |
-0.091 |
|
|
|
8 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.583 |
-1.228 |
0.000 |
1.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.371 |
-1.415 |
0.000 |
y |
-1.415 |
-27.573 |
0.000 |
z |
0.000 |
0.000 |
-31.960 |
|
Traceless |
| x | y | z |
x |
-6.605 |
-1.415 |
0.000 |
y |
-1.415 |
6.592 |
0.000 |
z |
0.000 |
0.000 |
0.013 |
|
Polar |
3z2-r2 | 0.025 |
x2-y2 | -8.798 |
xy | -1.415 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.079 |
-0.012 |
0.000 |
y |
-0.012 |
3.282 |
0.000 |
z |
0.000 |
0.000 |
1.578 |
<r2> (average value of r
2) Å
2
<r2> |
178.121 |
(<r2>)1/2 |
13.346 |