Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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 |
3857 |
3709 |
43.22 |
56.00 |
0.15 |
0.25 |
2 |
A |
3143 |
3022 |
27.81 |
49.56 |
0.75 |
0.86 |
3 |
A |
3117 |
2997 |
24.58 |
85.47 |
0.34 |
0.51 |
4 |
A |
3073 |
2955 |
24.53 |
134.77 |
0.09 |
0.17 |
5 |
A |
3032 |
2915 |
41.85 |
137.57 |
0.12 |
0.22 |
6 |
A |
1469 |
1413 |
4.15 |
1.42 |
0.74 |
0.85 |
7 |
A |
1463 |
1407 |
7.44 |
7.24 |
0.74 |
0.85 |
8 |
A |
1423 |
1368 |
30.51 |
3.29 |
0.26 |
0.41 |
9 |
A |
1386 |
1333 |
16.89 |
2.76 |
0.72 |
0.84 |
10 |
A |
1361 |
1309 |
0.19 |
1.81 |
0.55 |
0.71 |
11 |
A |
1256 |
1208 |
10.62 |
4.21 |
0.69 |
0.81 |
12 |
A |
1220 |
1174 |
7.20 |
3.17 |
0.67 |
0.81 |
13 |
A |
1138 |
1094 |
72.83 |
3.31 |
0.36 |
0.53 |
14 |
A |
1112 |
1069 |
30.73 |
1.25 |
0.44 |
0.61 |
15 |
A |
1057 |
1016 |
79.28 |
3.26 |
0.56 |
0.72 |
16 |
A |
903 |
869 |
13.63 |
5.41 |
0.23 |
0.37 |
17 |
A |
864 |
830 |
30.63 |
3.27 |
0.37 |
0.54 |
18 |
A |
516 |
496 |
9.58 |
0.69 |
0.70 |
0.82 |
19 |
A |
386 |
371 |
97.33 |
0.82 |
0.74 |
0.85 |
20 |
A |
312 |
300 |
27.61 |
0.38 |
0.38 |
0.55 |
21 |
A |
145 |
139 |
10.93 |
0.09 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 16115.5 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15496.7 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.847 |
|
|
|
2 |
C |
0.829 |
|
|
|
3 |
O |
-0.517 |
|
|
|
4 |
F |
-0.477 |
|
|
|
5 |
H |
-0.213 |
|
|
|
6 |
H |
-0.198 |
|
|
|
7 |
H |
-0.191 |
|
|
|
8 |
H |
-0.210 |
|
|
|
9 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.462 |
1.389 |
0.229 |
1.482 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.406 |
-1.087 |
1.577 |
y |
-1.087 |
-21.154 |
-0.419 |
z |
1.577 |
-0.419 |
-23.831 |
|
Traceless |
| x | y | z |
x |
-6.913 |
-1.087 |
1.577 |
y |
-1.087 |
5.464 |
-0.419 |
z |
1.577 |
-0.419 |
1.449 |
|
Polar |
3z2-r2 | 2.898 |
x2-y2 | -8.251 |
xy | -1.087 |
xz | 1.577 |
yz | -0.419 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.157 |
-0.115 |
0.042 |
y |
-0.115 |
5.121 |
0.051 |
z |
0.042 |
0.051 |
4.690 |
<r2> (average value of r
2) Å
2
<r2> |
81.180 |
(<r2>)1/2 |
9.010 |