Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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 |
3702 |
3657 |
28.91 |
61.89 |
0.19 |
0.31 |
2 |
A |
3023 |
2986 |
34.24 |
54.02 |
0.72 |
0.84 |
3 |
A |
3008 |
2972 |
25.70 |
99.16 |
0.31 |
0.48 |
4 |
A |
2963 |
2928 |
28.21 |
133.97 |
0.11 |
0.20 |
5 |
A |
2921 |
2885 |
43.08 |
145.85 |
0.16 |
0.27 |
6 |
A |
1437 |
1420 |
4.08 |
3.72 |
0.73 |
0.84 |
7 |
A |
1431 |
1414 |
4.20 |
8.32 |
0.72 |
0.84 |
8 |
A |
1374 |
1358 |
32.26 |
4.97 |
0.45 |
0.63 |
9 |
A |
1352 |
1336 |
12.34 |
3.72 |
0.74 |
0.85 |
10 |
A |
1333 |
1317 |
0.08 |
4.02 |
0.75 |
0.86 |
11 |
A |
1222 |
1207 |
8.95 |
6.93 |
0.70 |
0.83 |
12 |
A |
1185 |
1170 |
11.23 |
4.71 |
0.73 |
0.84 |
13 |
A |
1087 |
1074 |
11.22 |
2.37 |
0.32 |
0.48 |
14 |
A |
1060 |
1047 |
83.10 |
2.10 |
0.75 |
0.86 |
15 |
A |
1008 |
996 |
71.70 |
2.46 |
0.57 |
0.73 |
16 |
A |
867 |
857 |
16.07 |
4.72 |
0.36 |
0.53 |
17 |
A |
832 |
822 |
31.43 |
4.06 |
0.42 |
0.59 |
18 |
A |
499 |
493 |
8.44 |
1.01 |
0.73 |
0.84 |
19 |
A |
377 |
372 |
95.45 |
1.51 |
0.72 |
0.84 |
20 |
A |
307 |
303 |
24.46 |
0.42 |
0.60 |
0.75 |
21 |
A |
143 |
141 |
10.55 |
0.06 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 15565.4 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 15377.0 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.031 |
|
|
|
2 |
C |
0.031 |
|
|
|
3 |
O |
-0.324 |
|
|
|
4 |
F |
-0.226 |
|
|
|
5 |
H |
0.069 |
|
|
|
6 |
H |
0.071 |
|
|
|
7 |
H |
0.067 |
|
|
|
8 |
H |
0.084 |
|
|
|
9 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.427 |
1.204 |
0.222 |
1.297 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.270 |
-1.066 |
1.462 |
y |
-1.066 |
-21.198 |
-0.420 |
z |
1.462 |
-0.420 |
-23.932 |
|
Traceless |
| x | y | z |
x |
-6.705 |
-1.066 |
1.462 |
y |
-1.066 |
5.403 |
-0.420 |
z |
1.462 |
-0.420 |
1.302 |
|
Polar |
3z2-r2 | 2.604 |
x2-y2 | -8.072 |
xy | -1.066 |
xz | 1.462 |
yz | -0.420 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.073 |
-0.132 |
0.055 |
y |
-0.132 |
5.049 |
0.044 |
z |
0.055 |
0.044 |
4.561 |
<r2> (average value of r
2) Å
2
<r2> |
82.141 |
(<r2>)1/2 |
9.063 |