Vibrational Frequencies calculated at wB97X-D/3-21G*
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 |
3273 |
3102 |
0.08 |
|
|
|
2 |
A1 |
3258 |
3088 |
8.82 |
|
|
|
3 |
A1 |
3235 |
3066 |
0.01 |
|
|
|
4 |
A1 |
1683 |
1595 |
51.98 |
|
|
|
5 |
A1 |
1575 |
1493 |
65.57 |
|
|
|
6 |
A1 |
1324 |
1255 |
43.92 |
|
|
|
7 |
A1 |
1237 |
1172 |
4.30 |
|
|
|
8 |
A1 |
1069 |
1013 |
2.38 |
|
|
|
9 |
A1 |
1052 |
997 |
1.50 |
|
|
|
10 |
A1 |
850 |
806 |
15.58 |
|
|
|
11 |
A1 |
549 |
520 |
3.17 |
|
|
|
12 |
A2 |
1047 |
993 |
0.00 |
|
|
|
13 |
A2 |
890 |
844 |
0.00 |
|
|
|
14 |
A2 |
447 |
424 |
0.00 |
|
|
|
15 |
B1 |
1071 |
1015 |
2.76 |
|
|
|
16 |
B1 |
985 |
934 |
20.95 |
|
|
|
17 |
B1 |
816 |
773 |
69.75 |
|
|
|
18 |
B1 |
745 |
706 |
53.32 |
|
|
|
19 |
B1 |
538 |
510 |
11.02 |
|
|
|
20 |
B1 |
252 |
238 |
0.10 |
|
|
|
21 |
B2 |
3269 |
3098 |
1.41 |
|
|
|
22 |
B2 |
3244 |
3075 |
5.54 |
|
|
|
23 |
B2 |
1662 |
1575 |
12.43 |
|
|
|
24 |
B2 |
1525 |
1445 |
3.37 |
|
|
|
25 |
B2 |
1391 |
1319 |
0.44 |
|
|
|
26 |
B2 |
1330 |
1260 |
0.04 |
|
|
|
27 |
B2 |
1239 |
1174 |
0.74 |
|
|
|
28 |
B2 |
1125 |
1066 |
8.66 |
|
|
|
29 |
B2 |
660 |
626 |
0.11 |
|
|
|
30 |
B2 |
401 |
380 |
1.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20869.2 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 19779.9 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 wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.308 |
|
|
|
2 |
C |
0.306 |
|
|
|
3 |
C |
-0.258 |
|
|
|
4 |
C |
-0.258 |
|
|
|
5 |
C |
-0.219 |
|
|
|
6 |
C |
-0.219 |
|
|
|
7 |
C |
-0.223 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.246 |
|
|
|
10 |
H |
0.231 |
|
|
|
11 |
H |
0.231 |
|
|
|
12 |
H |
0.225 |
|
|
|
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 |
-1.580 |
1.580 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.388 |
0.000 |
0.000 |
y |
0.000 |
-33.353 |
0.000 |
z |
0.000 |
0.000 |
-39.169 |
|
Traceless |
| x | y | z |
x |
-7.127 |
0.000 |
0.000 |
y |
0.000 |
7.926 |
0.000 |
z |
0.000 |
0.000 |
-0.799 |
|
Polar |
3z2-r2 | -1.597 |
x2-y2 | -10.035 |
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 |
2.272 |
0.000 |
0.000 |
y |
0.000 |
9.693 |
0.000 |
z |
0.000 |
0.000 |
10.010 |
<r2> (average value of r
2) Å
2
<r2> |
182.185 |
(<r2>)1/2 |
13.498 |