Vibrational Frequencies calculated at B1B95/3-21G*
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 |
3260 |
3113 |
0.01 |
|
|
|
2 |
A1 |
3245 |
3098 |
11.08 |
|
|
|
3 |
A1 |
3222 |
3077 |
0.02 |
|
|
|
4 |
A1 |
1662 |
1587 |
52.34 |
|
|
|
5 |
A1 |
1559 |
1488 |
61.29 |
|
|
|
6 |
A1 |
1317 |
1258 |
43.12 |
|
|
|
7 |
A1 |
1220 |
1165 |
4.37 |
|
|
|
8 |
A1 |
1057 |
1009 |
2.45 |
|
|
|
9 |
A1 |
1042 |
995 |
0.70 |
|
|
|
10 |
A1 |
842 |
804 |
14.81 |
|
|
|
11 |
A1 |
537 |
513 |
2.58 |
|
|
|
12 |
A2 |
1026 |
979 |
0.00 |
|
|
|
13 |
A2 |
873 |
834 |
0.00 |
|
|
|
14 |
A2 |
440 |
420 |
0.00 |
|
|
|
15 |
B1 |
1049 |
1002 |
2.02 |
|
|
|
16 |
B1 |
966 |
922 |
18.39 |
|
|
|
17 |
B1 |
804 |
768 |
70.77 |
|
|
|
18 |
B1 |
736 |
703 |
46.29 |
|
|
|
19 |
B1 |
530 |
506 |
10.59 |
|
|
|
20 |
B1 |
249 |
238 |
0.09 |
|
|
|
21 |
B2 |
3257 |
3110 |
2.35 |
|
|
|
22 |
B2 |
3231 |
3085 |
6.61 |
|
|
|
23 |
B2 |
1645 |
1570 |
11.61 |
|
|
|
24 |
B2 |
1510 |
1442 |
2.66 |
|
|
|
25 |
B2 |
1375 |
1313 |
0.34 |
|
|
|
26 |
B2 |
1343 |
1282 |
0.01 |
|
|
|
27 |
B2 |
1226 |
1171 |
0.47 |
|
|
|
28 |
B2 |
1112 |
1062 |
8.00 |
|
|
|
29 |
B2 |
645 |
616 |
0.09 |
|
|
|
30 |
B2 |
388 |
371 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20684.0 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 19751.2 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.299 |
|
|
|
2 |
C |
0.289 |
|
|
|
3 |
C |
-0.244 |
|
|
|
4 |
C |
-0.244 |
|
|
|
5 |
C |
-0.211 |
|
|
|
6 |
C |
-0.211 |
|
|
|
7 |
C |
-0.214 |
|
|
|
8 |
H |
0.236 |
|
|
|
9 |
H |
0.236 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
H |
0.222 |
|
|
|
12 |
H |
0.216 |
|
|
|
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 |
-1.517 |
1.517 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.333 |
0.000 |
0.000 |
y |
0.000 |
-33.500 |
0.000 |
z |
0.000 |
0.000 |
-39.076 |
|
Traceless |
| x | y | z |
x |
-7.045 |
0.000 |
0.000 |
y |
0.000 |
7.705 |
0.000 |
z |
0.000 |
0.000 |
-0.660 |
|
Polar |
3z2-r2 | -1.321 |
x2-y2 | -9.833 |
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 |
2.296 |
0.000 |
0.000 |
y |
0.000 |
9.773 |
0.000 |
z |
0.000 |
0.000 |
10.128 |
<r2> (average value of r
2) Å
2
<r2> |
182.090 |
(<r2>)1/2 |
13.494 |