Vibrational Frequencies calculated at B3LYP/CEP-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
1452 |
1406 |
0.00 |
|
|
|
2 |
A1g |
536 |
519 |
0.00 |
|
|
|
3 |
A2g |
739 |
715 |
0.00 |
|
|
|
4 |
A2u |
208 |
201 |
9.50 |
|
|
|
5 |
B1u |
1260 |
1220 |
0.00 |
|
|
|
6 |
B1u |
560 |
543 |
0.00 |
|
|
|
7 |
B2g |
665 |
644 |
0.00 |
|
|
|
8 |
B2g |
174 |
168 |
0.00 |
|
|
|
9 |
B2u |
1360 |
1317 |
0.00 |
|
|
|
10 |
B2u |
262 |
254 |
0.00 |
|
|
|
11 |
E1g |
369 |
357 |
0.00 |
|
|
|
11 |
E1g |
369 |
357 |
0.00 |
|
|
|
12 |
E1u |
1507 |
1459 |
229.76 |
|
|
|
12 |
E1u |
1507 |
1459 |
229.88 |
|
|
|
13 |
E1u |
950 |
920 |
181.20 |
|
|
|
13 |
E1u |
950 |
920 |
181.22 |
|
|
|
14 |
E1u |
297 |
288 |
2.93 |
|
|
|
14 |
E1u |
297 |
288 |
2.93 |
|
|
|
15 |
E2g |
1668 |
1615 |
0.00 |
|
|
|
15 |
E2g |
1668 |
1615 |
0.00 |
|
|
|
16 |
E2g |
1107 |
1072 |
0.00 |
|
|
|
16 |
E2g |
1107 |
1072 |
0.00 |
|
|
|
17 |
E2g |
426 |
413 |
0.00 |
|
|
|
17 |
E2g |
426 |
413 |
0.00 |
|
|
|
18 |
E2g |
254 |
246 |
0.00 |
|
|
|
18 |
E2g |
254 |
246 |
0.00 |
|
|
|
19 |
E2u |
623 |
603 |
0.00 |
|
|
|
19 |
E2u |
623 |
603 |
0.00 |
|
|
|
20 |
E2u |
129 |
125 |
0.00 |
|
|
|
20 |
E2u |
129 |
125 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10937.4 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 10591.8 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.090 |
|
|
|
2 |
C |
0.090 |
|
|
|
3 |
C |
0.090 |
|
|
|
4 |
C |
0.090 |
|
|
|
5 |
C |
0.090 |
|
|
|
6 |
C |
0.090 |
|
|
|
7 |
F |
-0.090 |
|
|
|
8 |
F |
-0.090 |
|
|
|
9 |
F |
-0.090 |
|
|
|
10 |
F |
-0.090 |
|
|
|
11 |
F |
-0.090 |
|
|
|
12 |
F |
-0.090 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-74.822 |
0.000 |
0.000 |
y |
0.000 |
-74.822 |
0.000 |
z |
0.000 |
0.000 |
-60.629 |
|
Traceless |
| x | y | z |
x |
-7.096 |
0.000 |
0.000 |
y |
0.000 |
-7.096 |
0.000 |
z |
0.000 |
0.000 |
14.192 |
|
Polar |
3z2-r2 | 28.384 |
x2-y2 | 0.000 |
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 |
11.985 |
0.000 |
0.000 |
y |
0.000 |
11.988 |
0.000 |
z |
0.000 |
0.000 |
3.683 |
<r2> (average value of r
2) Å
2
<r2> |
422.071 |
(<r2>)1/2 |
20.544 |