Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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' |
3069 |
3022 |
35.92 |
|
|
|
2 |
A' |
3060 |
3013 |
49.02 |
|
|
|
3 |
A' |
2988 |
2942 |
11.72 |
|
|
|
4 |
A' |
2972 |
2927 |
29.19 |
|
|
|
5 |
A' |
1480 |
1457 |
6.86 |
|
|
|
6 |
A' |
1461 |
1439 |
5.55 |
|
|
|
7 |
A' |
1385 |
1364 |
12.57 |
|
|
|
8 |
A' |
1331 |
1311 |
11.12 |
|
|
|
9 |
A' |
1172 |
1154 |
7.98 |
|
|
|
10 |
A' |
1112 |
1095 |
44.95 |
|
|
|
11 |
A' |
904 |
890 |
57.64 |
|
|
|
12 |
A' |
795 |
783 |
19.62 |
|
|
|
13 |
A' |
470 |
462 |
2.92 |
|
|
|
14 |
A' |
349 |
344 |
1.16 |
|
|
|
15 |
A' |
247 |
243 |
0.05 |
|
|
|
16 |
A" |
3066 |
3019 |
20.46 |
|
|
|
17 |
A" |
3052 |
3005 |
0.67 |
|
|
|
18 |
A" |
2983 |
2938 |
17.10 |
|
|
|
19 |
A" |
1456 |
1434 |
0.00 |
|
|
|
20 |
A" |
1450 |
1428 |
0.13 |
|
|
|
21 |
A" |
1374 |
1353 |
22.78 |
|
|
|
22 |
A" |
1349 |
1328 |
4.14 |
|
|
|
23 |
A" |
1133 |
1115 |
16.75 |
|
|
|
24 |
A" |
924 |
910 |
0.41 |
|
|
|
25 |
A" |
910 |
896 |
0.02 |
|
|
|
26 |
A" |
399 |
393 |
6.05 |
|
|
|
27 |
A" |
204 |
201 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20546.5 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20232.2 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.681 |
|
|
|
2 |
F |
-0.525 |
|
|
|
3 |
H |
0.142 |
|
|
|
4 |
C |
-0.581 |
|
|
|
5 |
C |
-0.581 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.108 |
|
|
|
9 |
H |
0.108 |
|
|
|
10 |
H |
0.158 |
|
|
|
11 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.544 |
-1.246 |
0.000 |
1.984 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.315 |
1.638 |
0.000 |
y |
1.638 |
-26.788 |
0.000 |
z |
0.000 |
0.000 |
-24.904 |
|
Traceless |
| x | y | z |
x |
-0.469 |
1.638 |
0.000 |
y |
1.638 |
-1.178 |
0.000 |
z |
0.000 |
0.000 |
1.647 |
|
Polar |
3z2-r2 | 3.295 |
x2-y2 | 0.473 |
xy | 1.638 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.037 |
-0.147 |
0.000 |
y |
-0.147 |
6.206 |
0.000 |
z |
0.000 |
0.000 |
6.902 |
<r2> (average value of r
2) Å
2
<r2> |
86.622 |
(<r2>)1/2 |
9.307 |