Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3795 |
3602 |
31.35 |
51.85 |
0.25 |
0.40 |
2 |
A |
3152 |
2992 |
46.73 |
52.39 |
0.72 |
0.84 |
3 |
A |
3139 |
2980 |
30.07 |
85.20 |
0.37 |
0.54 |
4 |
A |
3090 |
2933 |
30.17 |
101.50 |
0.15 |
0.26 |
5 |
A |
3036 |
2882 |
50.68 |
108.68 |
0.21 |
0.35 |
6 |
A |
1536 |
1459 |
2.30 |
5.09 |
0.73 |
0.84 |
7 |
A |
1528 |
1451 |
1.97 |
13.98 |
0.74 |
0.85 |
8 |
A |
1462 |
1388 |
44.34 |
5.81 |
0.64 |
0.78 |
9 |
A |
1432 |
1359 |
28.23 |
5.04 |
0.74 |
0.85 |
10 |
A |
1405 |
1333 |
2.43 |
9.80 |
0.75 |
0.86 |
11 |
A |
1282 |
1217 |
8.02 |
11.61 |
0.71 |
0.83 |
12 |
A |
1245 |
1182 |
15.18 |
7.64 |
0.75 |
0.86 |
13 |
A |
1164 |
1105 |
33.63 |
2.69 |
0.37 |
0.54 |
14 |
A |
1126 |
1069 |
72.70 |
3.73 |
0.75 |
0.86 |
15 |
A |
1094 |
1038 |
60.66 |
1.69 |
0.61 |
0.76 |
16 |
A |
922 |
875 |
13.16 |
7.07 |
0.34 |
0.51 |
17 |
A |
889 |
844 |
28.10 |
3.71 |
0.52 |
0.69 |
18 |
A |
527 |
500 |
11.01 |
1.03 |
0.74 |
0.85 |
19 |
A |
453 |
430 |
138.67 |
3.05 |
0.74 |
0.85 |
20 |
A |
320 |
304 |
8.82 |
0.24 |
0.61 |
0.76 |
21 |
A |
166 |
158 |
11.77 |
0.03 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 16380.5 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 15550.0 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.092 |
|
|
|
2 |
C |
-0.008 |
|
|
|
3 |
O |
-0.626 |
|
|
|
4 |
F |
-0.326 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.411 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.777 |
1.298 |
0.221 |
1.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.373 |
-0.565 |
1.347 |
y |
-0.565 |
-20.512 |
-0.443 |
z |
1.347 |
-0.443 |
-23.193 |
|
Traceless |
| x | y | z |
x |
-6.520 |
-0.565 |
1.347 |
y |
-0.565 |
5.271 |
-0.443 |
z |
1.347 |
-0.443 |
1.249 |
|
Polar |
3z2-r2 | 2.499 |
x2-y2 | -7.861 |
xy | -0.565 |
xz | 1.347 |
yz | -0.443 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.903 |
-0.089 |
-0.013 |
y |
-0.089 |
4.109 |
0.047 |
z |
-0.013 |
0.047 |
3.633 |
<r2> (average value of r
2) Å
2
<r2> |
78.391 |
(<r2>)1/2 |
8.854 |