Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
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 |
3729 |
3572 |
22.32 |
55.92 |
0.26 |
0.41 |
2 |
A |
3114 |
2983 |
51.55 |
52.66 |
0.68 |
0.81 |
3 |
A |
3103 |
2973 |
33.22 |
87.43 |
0.36 |
0.53 |
4 |
A |
3058 |
2929 |
32.44 |
101.89 |
0.15 |
0.27 |
5 |
A |
3003 |
2877 |
52.75 |
107.49 |
0.23 |
0.37 |
6 |
A |
1534 |
1470 |
2.23 |
5.91 |
0.73 |
0.84 |
7 |
A |
1526 |
1462 |
1.57 |
13.93 |
0.74 |
0.85 |
8 |
A |
1454 |
1393 |
43.30 |
6.36 |
0.66 |
0.79 |
9 |
A |
1431 |
1371 |
26.85 |
4.55 |
0.74 |
0.85 |
10 |
A |
1404 |
1345 |
3.87 |
10.99 |
0.75 |
0.86 |
11 |
A |
1275 |
1221 |
8.53 |
11.81 |
0.72 |
0.84 |
12 |
A |
1237 |
1185 |
18.33 |
7.58 |
0.75 |
0.86 |
13 |
A |
1148 |
1100 |
6.06 |
2.13 |
0.34 |
0.51 |
14 |
A |
1103 |
1057 |
91.24 |
4.18 |
0.74 |
0.85 |
15 |
A |
1067 |
1022 |
55.59 |
1.83 |
0.61 |
0.76 |
16 |
A |
907 |
869 |
13.69 |
6.08 |
0.38 |
0.55 |
17 |
A |
877 |
840 |
32.33 |
5.00 |
0.42 |
0.59 |
18 |
A |
525 |
503 |
9.73 |
1.15 |
0.74 |
0.85 |
19 |
A |
445 |
427 |
134.59 |
3.42 |
0.74 |
0.85 |
20 |
A |
321 |
308 |
10.26 |
0.28 |
0.61 |
0.76 |
21 |
A |
161 |
154 |
11.77 |
0.03 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 16210.7 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15529.9 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.054 |
|
|
|
2 |
C |
0.026 |
|
|
|
3 |
O |
-0.612 |
|
|
|
4 |
F |
-0.323 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.397 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.721 |
1.241 |
0.234 |
1.454 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.590 |
-0.686 |
1.384 |
y |
-0.686 |
-20.624 |
-0.452 |
z |
1.384 |
-0.452 |
-23.330 |
|
Traceless |
| x | y | z |
x |
-6.613 |
-0.686 |
1.384 |
y |
-0.686 |
5.336 |
-0.452 |
z |
1.384 |
-0.452 |
1.278 |
|
Polar |
3z2-r2 | 2.555 |
x2-y2 | -7.966 |
xy | -0.686 |
xz | 1.384 |
yz | -0.452 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.949 |
-0.097 |
-0.025 |
y |
-0.097 |
4.185 |
0.039 |
z |
-0.025 |
0.039 |
3.652 |
<r2> (average value of r
2) Å
2
<r2> |
79.892 |
(<r2>)1/2 |
8.938 |