Vibrational Frequencies calculated at B3LYPultrafine/6-311G*
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 |
3773 |
3646 |
18.83 |
78.45 |
0.32 |
0.49 |
2 |
A |
3132 |
3027 |
47.69 |
73.79 |
0.46 |
0.63 |
3 |
A |
3026 |
2924 |
81.93 |
101.06 |
0.16 |
0.28 |
4 |
A |
1542 |
1490 |
3.23 |
7.83 |
0.74 |
0.85 |
5 |
A |
1475 |
1425 |
47.58 |
7.08 |
0.75 |
0.86 |
6 |
A |
1414 |
1367 |
17.13 |
6.19 |
0.74 |
0.85 |
7 |
A |
1274 |
1232 |
9.09 |
7.71 |
0.73 |
0.84 |
8 |
A |
1142 |
1104 |
141.11 |
3.14 |
0.27 |
0.42 |
9 |
A |
1084 |
1047 |
95.84 |
1.70 |
0.54 |
0.70 |
10 |
A |
999 |
966 |
165.68 |
3.21 |
0.55 |
0.71 |
11 |
A |
551 |
533 |
55.08 |
2.03 |
0.63 |
0.77 |
12 |
A |
416 |
402 |
125.04 |
5.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9914.5 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9580.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.045 |
|
|
|
2 |
F |
-0.280 |
|
|
|
3 |
O |
-0.524 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.387 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.732 |
0.657 |
1.562 |
1.846 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.171 |
1.821 |
-2.025 |
y |
1.821 |
-15.462 |
-1.472 |
z |
-2.025 |
-1.472 |
-15.918 |
|
Traceless |
| x | y | z |
x |
-4.481 |
1.821 |
-2.025 |
y |
1.821 |
2.583 |
-1.472 |
z |
-2.025 |
-1.472 |
1.898 |
|
Polar |
3z2-r2 | 3.796 |
x2-y2 | -4.710 |
xy | 1.821 |
xz | -2.025 |
yz | -1.472 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.499 |
0.220 |
-0.050 |
y |
0.220 |
2.420 |
-0.169 |
z |
-0.050 |
-0.169 |
2.296 |
<r2> (average value of r
2) Å
2
<r2> |
42.638 |
(<r2>)1/2 |
6.530 |