Vibrational Frequencies calculated at B97D3/TZVP
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 |
3157 |
3111 |
0.02 |
|
|
|
2 |
A1 |
3145 |
3099 |
21.80 |
|
|
|
3 |
A1 |
3123 |
3078 |
0.18 |
|
|
|
4 |
A1 |
1596 |
1573 |
45.20 |
|
|
|
5 |
A1 |
1493 |
1471 |
76.89 |
|
|
|
6 |
A1 |
1212 |
1194 |
98.81 |
|
|
|
7 |
A1 |
1158 |
1141 |
21.73 |
|
|
|
8 |
A1 |
1021 |
1007 |
4.15 |
|
|
|
9 |
A1 |
1003 |
989 |
0.13 |
|
|
|
10 |
A1 |
806 |
794 |
29.43 |
|
|
|
11 |
A1 |
517 |
509 |
5.89 |
|
|
|
12 |
A2 |
902 |
889 |
0.00 |
|
|
|
13 |
A2 |
792 |
781 |
0.00 |
|
|
|
14 |
A2 |
402 |
396 |
0.00 |
|
|
|
15 |
B1 |
905 |
892 |
0.39 |
|
|
|
16 |
B1 |
847 |
834 |
3.65 |
|
|
|
17 |
B1 |
728 |
717 |
88.30 |
|
|
|
18 |
B1 |
560 |
552 |
3.98 |
|
|
|
19 |
B1 |
476 |
469 |
8.31 |
|
|
|
20 |
B1 |
224 |
221 |
0.03 |
|
|
|
21 |
B2 |
3155 |
3110 |
7.81 |
|
|
|
22 |
B2 |
3132 |
3087 |
11.82 |
|
|
|
23 |
B2 |
1603 |
1580 |
9.39 |
|
|
|
24 |
B2 |
1458 |
1437 |
0.80 |
|
|
|
25 |
B2 |
1339 |
1320 |
0.07 |
|
|
|
26 |
B2 |
1305 |
1287 |
0.79 |
|
|
|
27 |
B2 |
1165 |
1148 |
0.22 |
|
|
|
28 |
B2 |
1073 |
1058 |
7.88 |
|
|
|
29 |
B2 |
617 |
609 |
0.21 |
|
|
|
30 |
B2 |
402 |
396 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19657.1 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 19374.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.176 |
|
|
|
2 |
C |
0.255 |
|
|
|
3 |
C |
-0.177 |
|
|
|
4 |
C |
-0.177 |
|
|
|
5 |
C |
-0.058 |
|
|
|
6 |
C |
-0.058 |
|
|
|
7 |
C |
-0.109 |
|
|
|
8 |
H |
0.109 |
|
|
|
9 |
H |
0.109 |
|
|
|
10 |
H |
0.094 |
|
|
|
11 |
H |
0.094 |
|
|
|
12 |
H |
0.094 |
|
|
|
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 |
-1.575 |
1.575 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.077 |
0.000 |
0.000 |
y |
0.000 |
-34.513 |
0.000 |
z |
0.000 |
0.000 |
-40.604 |
|
Traceless |
| x | y | z |
x |
-5.518 |
0.000 |
0.000 |
y |
0.000 |
7.327 |
0.000 |
z |
0.000 |
0.000 |
-1.809 |
|
Polar |
3z2-r2 | -3.617 |
x2-y2 | -8.563 |
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 |
5.506 |
0.000 |
0.000 |
y |
0.000 |
11.506 |
0.000 |
z |
0.000 |
0.000 |
11.893 |
<r2> (average value of r
2) Å
2
<r2> |
182.976 |
(<r2>)1/2 |
13.527 |