Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3086 |
3025 |
41.08 |
|
|
|
2 |
A' |
3079 |
3019 |
62.91 |
|
|
|
3 |
A' |
3002 |
2943 |
11.12 |
|
|
|
4 |
A' |
2970 |
2912 |
49.89 |
|
|
|
5 |
A' |
1514 |
1484 |
4.80 |
|
|
|
6 |
A' |
1494 |
1465 |
4.29 |
|
|
|
7 |
A' |
1414 |
1387 |
12.02 |
|
|
|
8 |
A' |
1369 |
1342 |
18.58 |
|
|
|
9 |
A' |
1189 |
1165 |
8.78 |
|
|
|
10 |
A' |
1144 |
1121 |
44.20 |
|
|
|
11 |
A' |
938 |
920 |
44.25 |
|
|
|
12 |
A' |
812 |
796 |
7.80 |
|
|
|
13 |
A' |
471 |
462 |
2.44 |
|
|
|
14 |
A' |
347 |
340 |
1.01 |
|
|
|
15 |
A' |
261 |
256 |
0.10 |
|
|
|
16 |
A" |
3084 |
3023 |
22.73 |
|
|
|
17 |
A" |
3071 |
3011 |
0.23 |
|
|
|
18 |
A" |
2997 |
2938 |
20.47 |
|
|
|
19 |
A" |
1489 |
1460 |
0.00 |
|
|
|
20 |
A" |
1482 |
1453 |
0.05 |
|
|
|
21 |
A" |
1403 |
1376 |
21.31 |
|
|
|
22 |
A" |
1366 |
1339 |
9.03 |
|
|
|
23 |
A" |
1146 |
1123 |
14.88 |
|
|
|
24 |
A" |
936 |
918 |
0.37 |
|
|
|
25 |
A" |
920 |
902 |
0.12 |
|
|
|
26 |
A" |
397 |
390 |
5.87 |
|
|
|
27 |
A" |
217 |
213 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20799.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 20391.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.210 |
|
|
|
2 |
F |
-0.318 |
|
|
|
3 |
H |
0.124 |
|
|
|
4 |
C |
-0.479 |
|
|
|
5 |
C |
-0.479 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.164 |
|
|
|
9 |
H |
0.164 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.285 |
-1.054 |
0.000 |
1.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.434 |
1.334 |
0.000 |
y |
1.334 |
-25.941 |
0.000 |
z |
0.000 |
0.000 |
-24.396 |
|
Traceless |
| x | y | z |
x |
-0.266 |
1.334 |
0.000 |
y |
1.334 |
-1.026 |
0.000 |
z |
0.000 |
0.000 |
1.291 |
|
Polar |
3z2-r2 | 2.583 |
x2-y2 | 0.507 |
xy | 1.334 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.898 |
-0.047 |
0.000 |
y |
-0.047 |
4.954 |
0.000 |
z |
0.000 |
0.000 |
5.477 |
<r2> (average value of r
2) Å
2
<r2> |
86.325 |
(<r2>)1/2 |
9.291 |