Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
3751 |
3639 |
31.37 |
56.70 |
0.25 |
0.39 |
2 |
A |
3094 |
3001 |
46.44 |
63.12 |
0.74 |
0.85 |
3 |
A |
3075 |
2983 |
35.97 |
100.48 |
0.31 |
0.47 |
4 |
A |
3033 |
2942 |
29.59 |
122.43 |
0.15 |
0.26 |
5 |
A |
2974 |
2885 |
55.55 |
132.29 |
0.21 |
0.35 |
6 |
A |
1471 |
1427 |
0.63 |
1.77 |
0.73 |
0.84 |
7 |
A |
1468 |
1424 |
6.48 |
15.07 |
0.74 |
0.85 |
8 |
A |
1428 |
1385 |
46.76 |
5.67 |
0.55 |
0.71 |
9 |
A |
1398 |
1356 |
18.33 |
5.49 |
0.74 |
0.85 |
10 |
A |
1374 |
1333 |
0.48 |
5.88 |
0.75 |
0.86 |
11 |
A |
1252 |
1214 |
10.07 |
9.94 |
0.71 |
0.83 |
12 |
A |
1220 |
1184 |
12.01 |
7.40 |
0.75 |
0.86 |
13 |
A |
1126 |
1092 |
20.14 |
2.27 |
0.51 |
0.67 |
14 |
A |
1099 |
1066 |
77.73 |
3.14 |
0.72 |
0.84 |
15 |
A |
1048 |
1017 |
56.64 |
2.15 |
0.67 |
0.80 |
16 |
A |
899 |
872 |
16.53 |
6.08 |
0.35 |
0.52 |
17 |
A |
864 |
838 |
34.31 |
4.05 |
0.47 |
0.64 |
18 |
A |
521 |
505 |
7.67 |
1.32 |
0.74 |
0.85 |
19 |
A |
436 |
423 |
119.20 |
3.07 |
0.75 |
0.86 |
20 |
A |
318 |
308 |
9.67 |
0.33 |
0.63 |
0.77 |
21 |
A |
155 |
150 |
11.08 |
0.05 |
0.22 |
0.36 |
Unscaled Zero Point Vibrational Energy (zpe) 16002.1 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15522.1 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.119 |
|
|
|
2 |
C |
0.204 |
|
|
|
3 |
O |
-0.271 |
|
|
|
4 |
F |
-0.264 |
|
|
|
5 |
H |
0.021 |
|
|
|
6 |
H |
0.011 |
|
|
|
7 |
H |
0.013 |
|
|
|
8 |
H |
0.023 |
|
|
|
9 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.523 |
1.228 |
0.171 |
1.346 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.497 |
-0.837 |
1.293 |
y |
-0.837 |
-20.847 |
-0.419 |
z |
1.293 |
-0.419 |
-23.380 |
|
Traceless |
| x | y | z |
x |
-6.384 |
-0.837 |
1.293 |
y |
-0.837 |
5.092 |
-0.419 |
z |
1.293 |
-0.419 |
1.292 |
|
Polar |
3z2-r2 | 2.584 |
x2-y2 | -7.651 |
xy | -0.837 |
xz | 1.293 |
yz | -0.419 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.115 |
-0.099 |
0.030 |
y |
-0.099 |
4.302 |
0.044 |
z |
0.030 |
0.044 |
3.805 |
<r2> (average value of r
2) Å
2
<r2> |
80.237 |
(<r2>)1/2 |
8.958 |