Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3754 |
3705 |
30.36 |
58.68 |
0.16 |
0.28 |
2 |
A |
3038 |
2998 |
38.48 |
51.23 |
0.72 |
0.84 |
3 |
A |
3018 |
2979 |
32.05 |
96.37 |
0.31 |
0.47 |
4 |
A |
2977 |
2938 |
30.89 |
136.10 |
0.11 |
0.20 |
5 |
A |
2937 |
2898 |
46.37 |
137.02 |
0.15 |
0.26 |
6 |
A |
1460 |
1441 |
3.43 |
3.21 |
0.75 |
0.86 |
7 |
A |
1457 |
1438 |
4.08 |
6.58 |
0.75 |
0.86 |
8 |
A |
1392 |
1374 |
28.55 |
3.65 |
0.30 |
0.46 |
9 |
A |
1370 |
1352 |
12.63 |
1.82 |
0.74 |
0.85 |
10 |
A |
1350 |
1332 |
0.43 |
3.06 |
0.62 |
0.77 |
11 |
A |
1238 |
1222 |
8.68 |
4.67 |
0.70 |
0.82 |
12 |
A |
1196 |
1181 |
14.09 |
3.09 |
0.69 |
0.82 |
13 |
A |
1095 |
1081 |
3.94 |
2.22 |
0.14 |
0.25 |
14 |
A |
1054 |
1041 |
92.43 |
2.03 |
0.67 |
0.80 |
15 |
A |
1004 |
991 |
74.16 |
3.06 |
0.58 |
0.73 |
16 |
A |
869 |
858 |
20.85 |
4.36 |
0.37 |
0.54 |
17 |
A |
830 |
819 |
34.88 |
5.12 |
0.29 |
0.45 |
18 |
A |
504 |
498 |
9.08 |
0.79 |
0.71 |
0.83 |
19 |
A |
370 |
365 |
87.25 |
0.70 |
0.73 |
0.84 |
20 |
A |
308 |
304 |
32.78 |
0.44 |
0.36 |
0.53 |
21 |
A |
150 |
148 |
9.73 |
0.10 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 15684.0 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 15480.2 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.182 |
|
|
|
2 |
C |
0.189 |
|
|
|
3 |
O |
-0.604 |
|
|
|
4 |
F |
-0.449 |
|
|
|
5 |
H |
0.110 |
|
|
|
6 |
H |
0.113 |
|
|
|
7 |
H |
0.116 |
|
|
|
8 |
H |
0.123 |
|
|
|
9 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.406 |
1.335 |
0.237 |
1.416 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.553 |
-1.177 |
1.624 |
y |
-1.177 |
-21.167 |
-0.421 |
z |
1.624 |
-0.421 |
-23.889 |
|
Traceless |
| x | y | z |
x |
-7.025 |
-1.177 |
1.624 |
y |
-1.177 |
5.554 |
-0.421 |
z |
1.624 |
-0.421 |
1.471 |
|
Polar |
3z2-r2 | 2.943 |
x2-y2 | -8.386 |
xy | -1.177 |
xz | 1.624 |
yz | -0.421 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.369 |
-0.143 |
0.059 |
y |
-0.143 |
5.231 |
0.054 |
z |
0.059 |
0.054 |
4.795 |
<r2> (average value of r
2) Å
2
<r2> |
82.678 |
(<r2>)1/2 |
9.093 |