Vibrational Frequencies calculated at PBE1PBE/daug-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 |
3856 |
3856 |
43.93 |
56.61 |
0.15 |
0.26 |
2 |
A |
3141 |
3141 |
28.37 |
49.71 |
0.75 |
0.86 |
3 |
A |
3114 |
3114 |
25.14 |
86.87 |
0.34 |
0.50 |
4 |
A |
3071 |
3071 |
24.86 |
136.18 |
0.09 |
0.17 |
5 |
A |
3029 |
3029 |
41.77 |
140.74 |
0.12 |
0.22 |
6 |
A |
1467 |
1467 |
4.77 |
1.66 |
0.75 |
0.85 |
7 |
A |
1462 |
1462 |
6.93 |
6.96 |
0.74 |
0.85 |
8 |
A |
1422 |
1422 |
30.56 |
3.31 |
0.25 |
0.40 |
9 |
A |
1385 |
1385 |
16.23 |
2.80 |
0.70 |
0.83 |
10 |
A |
1360 |
1360 |
0.23 |
1.79 |
0.52 |
0.68 |
11 |
A |
1256 |
1256 |
10.25 |
4.26 |
0.69 |
0.82 |
12 |
A |
1220 |
1220 |
7.35 |
3.25 |
0.67 |
0.80 |
13 |
A |
1137 |
1137 |
73.99 |
3.28 |
0.36 |
0.52 |
14 |
A |
1111 |
1111 |
30.22 |
1.32 |
0.44 |
0.61 |
15 |
A |
1057 |
1057 |
79.82 |
3.23 |
0.54 |
0.70 |
16 |
A |
902 |
902 |
13.59 |
5.45 |
0.22 |
0.36 |
17 |
A |
862 |
862 |
30.43 |
3.22 |
0.35 |
0.52 |
18 |
A |
515 |
515 |
9.84 |
0.69 |
0.70 |
0.82 |
19 |
A |
384 |
384 |
94.80 |
0.73 |
0.74 |
0.85 |
20 |
A |
311 |
311 |
28.11 |
0.40 |
0.35 |
0.51 |
21 |
A |
145 |
145 |
10.87 |
0.10 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 16103.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16103.6 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.083 |
|
|
|
2 |
C |
1.399 |
|
|
|
3 |
O |
-0.887 |
|
|
|
4 |
F |
-0.508 |
|
|
|
5 |
H |
-0.459 |
|
|
|
6 |
H |
-0.375 |
|
|
|
7 |
H |
-0.319 |
|
|
|
8 |
H |
-0.334 |
|
|
|
9 |
H |
0.401 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.462 |
1.385 |
0.230 |
1.478 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.385 |
-1.074 |
1.564 |
y |
-1.074 |
-21.135 |
-0.423 |
z |
1.564 |
-0.423 |
-23.831 |
|
Traceless |
| x | y | z |
x |
-6.902 |
-1.074 |
1.564 |
y |
-1.074 |
5.474 |
-0.423 |
z |
1.564 |
-0.423 |
1.429 |
|
Polar |
3z2-r2 | 2.858 |
x2-y2 | -8.251 |
xy | -1.074 |
xz | 1.564 |
yz | -0.423 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.205 |
-0.127 |
0.053 |
y |
-0.127 |
5.166 |
0.051 |
z |
0.053 |
0.051 |
4.750 |
<r2> (average value of r
2) Å
2
<r2> |
81.178 |
(<r2>)1/2 |
9.010 |