Vibrational Frequencies calculated at B97D3/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 |
3042 |
2999 |
41.70 |
46.33 |
0.71 |
0.83 |
2 |
A |
2993 |
2951 |
6.45 |
315.54 |
0.01 |
0.01 |
3 |
A |
2982 |
2940 |
4.66 |
50.09 |
0.57 |
0.73 |
4 |
A |
1483 |
1463 |
0.41 |
11.19 |
0.70 |
0.83 |
5 |
A |
1427 |
1407 |
6.21 |
5.90 |
0.75 |
0.86 |
6 |
A |
1402 |
1382 |
8.04 |
1.79 |
0.23 |
0.37 |
7 |
A |
1287 |
1269 |
0.37 |
14.27 |
0.67 |
0.80 |
8 |
A |
1216 |
1199 |
0.82 |
6.21 |
0.68 |
0.81 |
9 |
A |
1097 |
1082 |
13.65 |
1.65 |
0.71 |
0.83 |
10 |
A |
965 |
951 |
52.93 |
4.10 |
0.75 |
0.86 |
11 |
A |
847 |
835 |
0.09 |
8.90 |
0.09 |
0.17 |
12 |
A |
522 |
514 |
3.11 |
0.66 |
0.68 |
0.81 |
13 |
A |
244 |
241 |
3.46 |
0.35 |
0.29 |
0.45 |
14 |
A |
86 |
85 |
3.57 |
0.06 |
0.71 |
0.83 |
15 |
B |
3044 |
3002 |
36.92 |
27.00 |
0.75 |
0.86 |
16 |
B |
3024 |
2982 |
22.90 |
102.04 |
0.75 |
0.86 |
17 |
B |
2988 |
2946 |
73.69 |
40.47 |
0.75 |
0.86 |
18 |
B |
1482 |
1461 |
3.47 |
0.08 |
0.75 |
0.86 |
19 |
B |
1375 |
1356 |
10.17 |
1.03 |
0.75 |
0.86 |
20 |
B |
1362 |
1343 |
0.51 |
0.33 |
0.75 |
0.86 |
21 |
B |
1229 |
1212 |
5.36 |
1.27 |
0.75 |
0.86 |
22 |
B |
1092 |
1077 |
12.72 |
0.43 |
0.75 |
0.86 |
23 |
B |
1037 |
1023 |
95.91 |
2.46 |
0.75 |
0.86 |
24 |
B |
937 |
924 |
41.63 |
3.07 |
0.75 |
0.86 |
25 |
B |
766 |
755 |
4.02 |
1.03 |
0.75 |
0.86 |
26 |
B |
411 |
405 |
7.49 |
0.37 |
0.75 |
0.86 |
27 |
B |
179 |
177 |
8.61 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 19259.0 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18989.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.151 |
|
|
|
2 |
C |
0.132 |
|
|
|
3 |
C |
0.132 |
|
|
|
4 |
F |
-0.243 |
|
|
|
5 |
F |
-0.243 |
|
|
|
6 |
H |
0.075 |
|
|
|
7 |
H |
0.075 |
|
|
|
8 |
H |
0.055 |
|
|
|
9 |
H |
0.057 |
|
|
|
10 |
H |
0.055 |
|
|
|
11 |
H |
0.057 |
|
|
|
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 |
1.921 |
1.921 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.269 |
-4.171 |
0.000 |
y |
-4.171 |
-29.472 |
0.000 |
z |
0.000 |
0.000 |
-29.207 |
|
Traceless |
| x | y | z |
x |
-2.929 |
-4.171 |
0.000 |
y |
-4.171 |
1.266 |
0.000 |
z |
0.000 |
0.000 |
1.663 |
|
Polar |
3z2-r2 | 3.327 |
x2-y2 | -2.797 |
xy | -4.171 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.569 |
0.002 |
0.000 |
y |
0.002 |
6.321 |
0.000 |
z |
0.000 |
0.000 |
5.630 |
<r2> (average value of r
2) Å
2
<r2> |
132.560 |
(<r2>)1/2 |
11.513 |