Vibrational Frequencies calculated at PBE1PBE/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 |
3863 |
3712 |
40.19 |
53.02 |
0.21 |
0.35 |
2 |
A |
3112 |
2991 |
35.25 |
49.48 |
0.74 |
0.85 |
3 |
A |
3095 |
2975 |
28.00 |
91.63 |
0.32 |
0.48 |
4 |
A |
3052 |
2933 |
26.03 |
121.12 |
0.12 |
0.21 |
5 |
A |
3010 |
2893 |
42.06 |
132.59 |
0.16 |
0.28 |
6 |
A |
1491 |
1433 |
3.85 |
3.08 |
0.74 |
0.85 |
7 |
A |
1486 |
1428 |
4.46 |
8.19 |
0.74 |
0.85 |
8 |
A |
1432 |
1376 |
30.57 |
3.36 |
0.32 |
0.48 |
9 |
A |
1404 |
1349 |
19.70 |
2.88 |
0.75 |
0.86 |
10 |
A |
1384 |
1330 |
1.27 |
4.47 |
0.74 |
0.85 |
11 |
A |
1273 |
1223 |
9.53 |
6.26 |
0.69 |
0.81 |
12 |
A |
1230 |
1182 |
11.74 |
4.20 |
0.74 |
0.85 |
13 |
A |
1143 |
1099 |
50.02 |
3.01 |
0.49 |
0.66 |
14 |
A |
1117 |
1073 |
53.95 |
1.78 |
0.65 |
0.78 |
15 |
A |
1073 |
1031 |
76.21 |
1.99 |
0.61 |
0.76 |
16 |
A |
906 |
871 |
13.57 |
4.86 |
0.30 |
0.46 |
17 |
A |
872 |
838 |
29.52 |
3.47 |
0.43 |
0.61 |
18 |
A |
519 |
499 |
9.47 |
0.87 |
0.73 |
0.84 |
19 |
A |
386 |
371 |
100.72 |
1.74 |
0.74 |
0.85 |
20 |
A |
314 |
302 |
27.21 |
0.47 |
0.60 |
0.75 |
21 |
A |
151 |
145 |
11.08 |
0.05 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 16156.0 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 15525.9 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 PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.006 |
|
|
|
2 |
C |
0.098 |
|
|
|
3 |
O |
-0.339 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
0.063 |
|
|
|
7 |
H |
0.059 |
|
|
|
8 |
H |
0.066 |
|
|
|
9 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.474 |
1.213 |
0.231 |
1.323 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.817 |
-1.036 |
1.433 |
y |
-1.036 |
-20.822 |
-0.435 |
z |
1.433 |
-0.435 |
-23.506 |
|
Traceless |
| x | y | z |
x |
-6.653 |
-1.036 |
1.433 |
y |
-1.036 |
5.340 |
-0.435 |
z |
1.433 |
-0.435 |
1.314 |
|
Polar |
3z2-r2 | 2.627 |
x2-y2 | -7.995 |
xy | -1.036 |
xz | 1.433 |
yz | -0.435 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.598 |
-0.102 |
0.050 |
y |
-0.102 |
4.650 |
0.035 |
z |
0.050 |
0.035 |
4.204 |
<r2> (average value of r
2) Å
2
<r2> |
80.282 |
(<r2>)1/2 |
8.960 |