Vibrational Frequencies calculated at mPW1PW91/6-31G(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 |
A1 |
3243 |
3096 |
2.19 |
|
|
|
2 |
A1 |
3228 |
3081 |
7.50 |
|
|
|
3 |
A1 |
1675 |
1599 |
29.55 |
|
|
|
4 |
A1 |
1572 |
1501 |
208.11 |
|
|
|
5 |
A1 |
1367 |
1305 |
1.02 |
|
|
|
6 |
A1 |
1335 |
1274 |
92.09 |
|
|
|
7 |
A1 |
1176 |
1122 |
0.77 |
|
|
|
8 |
A1 |
1057 |
1010 |
5.11 |
|
|
|
9 |
A1 |
791 |
755 |
25.85 |
|
|
|
10 |
A1 |
581 |
555 |
2.69 |
|
|
|
11 |
A1 |
283 |
270 |
0.25 |
|
|
|
12 |
A2 |
977 |
933 |
0.00 |
|
|
|
13 |
A2 |
875 |
836 |
0.00 |
|
|
|
14 |
A2 |
717 |
685 |
0.00 |
|
|
|
15 |
A2 |
575 |
549 |
0.00 |
|
|
|
16 |
A2 |
193 |
184 |
0.00 |
|
|
|
17 |
B1 |
947 |
904 |
5.60 |
|
|
|
18 |
B1 |
778 |
743 |
65.48 |
|
|
|
19 |
B1 |
472 |
451 |
1.96 |
|
|
|
20 |
B1 |
304 |
290 |
0.00 |
|
|
|
21 |
B2 |
3236 |
3090 |
3.50 |
|
|
|
22 |
B2 |
3216 |
3071 |
0.69 |
|
|
|
23 |
B2 |
1678 |
1602 |
7.85 |
|
|
|
24 |
B2 |
1502 |
1434 |
13.60 |
|
|
|
25 |
B2 |
1297 |
1238 |
16.97 |
|
|
|
26 |
B2 |
1245 |
1189 |
22.98 |
|
|
|
27 |
B2 |
1129 |
1078 |
16.80 |
|
|
|
28 |
B2 |
865 |
826 |
13.99 |
|
|
|
29 |
B2 |
557 |
532 |
2.79 |
|
|
|
30 |
B2 |
443 |
423 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18655.7 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 17810.6 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.197 |
|
|
|
2 |
C |
0.197 |
|
|
|
3 |
C |
-0.270 |
|
|
|
4 |
C |
-0.137 |
|
|
|
5 |
C |
-0.137 |
|
|
|
6 |
C |
-0.270 |
|
|
|
7 |
F |
-0.083 |
|
|
|
8 |
F |
-0.083 |
|
|
|
9 |
H |
0.153 |
|
|
|
10 |
H |
0.141 |
|
|
|
11 |
H |
0.141 |
|
|
|
12 |
H |
0.153 |
|
|
|
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 |
2.090 |
2.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.053 |
0.000 |
0.000 |
y |
0.000 |
-39.380 |
0.000 |
z |
0.000 |
0.000 |
-42.644 |
|
Traceless |
| x | y | z |
x |
-4.041 |
0.000 |
0.000 |
y |
0.000 |
4.468 |
0.000 |
z |
0.000 |
0.000 |
-0.427 |
|
Polar |
3z2-r2 | -0.855 |
x2-y2 | -5.673 |
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 |
4.248 |
0.000 |
0.000 |
y |
0.000 |
10.815 |
0.000 |
z |
0.000 |
0.000 |
11.119 |
<r2> (average value of r
2) Å
2
<r2> |
227.076 |
(<r2>)1/2 |
15.069 |