Vibrational Frequencies calculated at PBEPBEultrafine/aug-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 |
3024 |
2990 |
27.11 |
47.22 |
0.65 |
0.78 |
2 |
A |
2975 |
2942 |
4.44 |
346.08 |
0.01 |
0.01 |
3 |
A |
2964 |
2931 |
3.55 |
61.02 |
0.32 |
0.49 |
4 |
A |
1454 |
1438 |
0.43 |
8.70 |
0.70 |
0.82 |
5 |
A |
1396 |
1380 |
8.82 |
4.44 |
0.75 |
0.86 |
6 |
A |
1369 |
1354 |
6.61 |
0.78 |
0.16 |
0.27 |
7 |
A |
1265 |
1251 |
0.75 |
10.70 |
0.61 |
0.76 |
8 |
A |
1194 |
1180 |
0.50 |
4.02 |
0.60 |
0.75 |
9 |
A |
1080 |
1068 |
15.96 |
1.28 |
0.75 |
0.86 |
10 |
A |
958 |
948 |
52.40 |
4.39 |
0.67 |
0.80 |
11 |
A |
849 |
840 |
0.22 |
10.31 |
0.07 |
0.12 |
12 |
A |
512 |
506 |
2.70 |
0.61 |
0.68 |
0.81 |
13 |
A |
234 |
231 |
3.99 |
0.43 |
0.17 |
0.28 |
14 |
A |
82 |
81 |
3.74 |
0.12 |
0.71 |
0.83 |
15 |
B |
3025 |
2992 |
22.33 |
28.74 |
0.75 |
0.86 |
16 |
B |
3007 |
2973 |
18.44 |
91.55 |
0.75 |
0.86 |
17 |
B |
2971 |
2938 |
56.23 |
36.25 |
0.75 |
0.86 |
18 |
B |
1452 |
1435 |
6.10 |
0.23 |
0.75 |
0.86 |
19 |
B |
1349 |
1334 |
7.95 |
0.31 |
0.75 |
0.86 |
20 |
B |
1334 |
1319 |
1.95 |
0.39 |
0.75 |
0.86 |
21 |
B |
1206 |
1193 |
5.33 |
0.66 |
0.75 |
0.86 |
22 |
B |
1081 |
1069 |
8.56 |
0.59 |
0.75 |
0.86 |
23 |
B |
1031 |
1019 |
108.31 |
2.81 |
0.75 |
0.86 |
24 |
B |
924 |
913 |
39.77 |
2.91 |
0.75 |
0.86 |
25 |
B |
752 |
743 |
2.33 |
0.79 |
0.75 |
0.86 |
26 |
B |
401 |
397 |
7.62 |
0.29 |
0.75 |
0.86 |
27 |
B |
166 |
164 |
8.74 |
0.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 19026.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 18813.8 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.220 |
|
|
|
2 |
C |
-0.079 |
|
|
|
3 |
C |
-0.079 |
|
|
|
4 |
F |
-0.418 |
|
|
|
5 |
F |
-0.418 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.241 |
|
|
|
9 |
H |
0.193 |
|
|
|
10 |
H |
0.241 |
|
|
|
11 |
H |
0.193 |
|
|
|
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 |
2.027 |
2.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.155 |
-4.413 |
0.000 |
y |
-4.413 |
-29.940 |
0.000 |
z |
0.000 |
0.000 |
-29.634 |
|
Traceless |
| x | y | z |
x |
-3.368 |
-4.413 |
0.000 |
y |
-4.413 |
1.454 |
0.000 |
z |
0.000 |
0.000 |
1.914 |
|
Polar |
3z2-r2 | 3.827 |
x2-y2 | -3.215 |
xy | -4.413 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.273 |
0.066 |
0.000 |
y |
0.066 |
6.988 |
0.000 |
z |
0.000 |
0.000 |
6.261 |
<r2> (average value of r
2) Å
2
<r2> |
133.218 |
(<r2>)1/2 |
11.542 |