Vibrational Frequencies calculated at B3LYPultrafine/daug-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 |
3804 |
3804 |
40.83 |
60.36 |
0.15 |
0.26 |
2 |
A |
3097 |
3097 |
29.95 |
47.97 |
0.74 |
0.85 |
3 |
A |
3075 |
3075 |
28.15 |
95.84 |
0.27 |
0.42 |
4 |
A |
3041 |
3041 |
23.11 |
129.16 |
0.11 |
0.20 |
5 |
A |
3000 |
3000 |
38.78 |
138.24 |
0.14 |
0.24 |
6 |
A |
1494 |
1494 |
4.02 |
3.16 |
0.75 |
0.86 |
7 |
A |
1489 |
1489 |
4.09 |
5.84 |
0.74 |
0.85 |
8 |
A |
1422 |
1422 |
23.31 |
2.40 |
0.21 |
0.34 |
9 |
A |
1399 |
1399 |
15.70 |
0.93 |
0.74 |
0.85 |
10 |
A |
1378 |
1378 |
3.82 |
4.31 |
0.56 |
0.72 |
11 |
A |
1264 |
1264 |
10.15 |
4.11 |
0.69 |
0.82 |
12 |
A |
1219 |
1219 |
14.92 |
2.75 |
0.67 |
0.81 |
13 |
A |
1121 |
1121 |
7.38 |
2.79 |
0.18 |
0.31 |
14 |
A |
1087 |
1087 |
90.08 |
2.04 |
0.73 |
0.85 |
15 |
A |
1035 |
1035 |
78.12 |
3.19 |
0.57 |
0.73 |
16 |
A |
891 |
891 |
17.66 |
4.63 |
0.30 |
0.46 |
17 |
A |
854 |
854 |
35.21 |
4.90 |
0.26 |
0.41 |
18 |
A |
515 |
515 |
10.24 |
0.76 |
0.70 |
0.82 |
19 |
A |
370 |
370 |
83.82 |
0.76 |
0.71 |
0.83 |
20 |
A |
309 |
309 |
40.38 |
0.50 |
0.37 |
0.55 |
21 |
A |
146 |
146 |
10.89 |
0.11 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 16003.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16003.9 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.242 |
|
|
|
2 |
C |
0.205 |
|
|
|
3 |
O |
-0.810 |
|
|
|
4 |
F |
-0.871 |
|
|
|
5 |
H |
0.549 |
|
|
|
6 |
H |
0.329 |
|
|
|
7 |
H |
0.420 |
|
|
|
8 |
H |
0.381 |
|
|
|
9 |
H |
0.040 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.414 |
1.395 |
0.269 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.675 |
-1.262 |
1.697 |
y |
-1.262 |
-21.264 |
-0.454 |
z |
1.697 |
-0.454 |
-23.944 |
|
Traceless |
| x | y | z |
x |
-7.071 |
-1.262 |
1.697 |
y |
-1.262 |
5.546 |
-0.454 |
z |
1.697 |
-0.454 |
1.525 |
|
Polar |
3z2-r2 | 3.049 |
x2-y2 | -8.411 |
xy | -1.262 |
xz | 1.697 |
yz | -0.454 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.262 |
-0.138 |
0.047 |
y |
-0.138 |
5.210 |
0.046 |
z |
0.047 |
0.046 |
4.769 |
<r2> (average value of r
2) Å
2
<r2> |
82.057 |
(<r2>)1/2 |
9.059 |