Vibrational Frequencies calculated at B97D3/daug-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 |
3721 |
3721 |
29.04 |
64.08 |
0.14 |
0.25 |
2 |
A |
3060 |
3060 |
38.54 |
55.43 |
0.74 |
0.85 |
3 |
A |
3034 |
3034 |
32.51 |
95.81 |
0.34 |
0.51 |
4 |
A |
2990 |
2990 |
33.65 |
152.14 |
0.10 |
0.17 |
5 |
A |
2950 |
2950 |
50.18 |
150.68 |
0.13 |
0.23 |
6 |
A |
1437 |
1437 |
3.19 |
2.17 |
0.75 |
0.86 |
7 |
A |
1433 |
1433 |
5.32 |
7.53 |
0.74 |
0.85 |
8 |
A |
1385 |
1385 |
31.12 |
4.51 |
0.31 |
0.48 |
9 |
A |
1353 |
1353 |
11.10 |
2.46 |
0.74 |
0.85 |
10 |
A |
1329 |
1329 |
0.71 |
1.96 |
0.50 |
0.67 |
11 |
A |
1222 |
1222 |
10.04 |
4.54 |
0.71 |
0.83 |
12 |
A |
1188 |
1188 |
9.78 |
3.25 |
0.64 |
0.78 |
13 |
A |
1085 |
1085 |
3.62 |
2.52 |
0.16 |
0.27 |
14 |
A |
1058 |
1058 |
88.66 |
1.98 |
0.72 |
0.84 |
15 |
A |
992 |
992 |
73.22 |
3.33 |
0.56 |
0.72 |
16 |
A |
865 |
865 |
19.63 |
5.09 |
0.29 |
0.45 |
17 |
A |
823 |
823 |
38.76 |
5.00 |
0.28 |
0.44 |
18 |
A |
501 |
501 |
9.10 |
0.82 |
0.70 |
0.82 |
19 |
A |
372 |
372 |
84.34 |
0.81 |
0.74 |
0.85 |
20 |
A |
305 |
305 |
30.07 |
0.52 |
0.33 |
0.50 |
21 |
A |
144 |
144 |
9.75 |
0.11 |
0.51 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 15623.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15623.1 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 B97D3/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.232 |
|
|
|
2 |
C |
1.538 |
|
|
|
3 |
O |
-0.830 |
|
|
|
4 |
F |
-0.456 |
|
|
|
5 |
H |
-0.572 |
|
|
|
6 |
H |
-0.472 |
|
|
|
7 |
H |
-0.413 |
|
|
|
8 |
H |
-0.423 |
|
|
|
9 |
H |
0.395 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.383 |
1.381 |
0.216 |
1.449 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.671 |
-1.139 |
1.586 |
y |
-1.139 |
-21.275 |
-0.412 |
z |
1.586 |
-0.412 |
-23.981 |
|
Traceless |
| x | y | z |
x |
-7.043 |
-1.139 |
1.586 |
y |
-1.139 |
5.551 |
-0.412 |
z |
1.586 |
-0.412 |
1.492 |
|
Polar |
3z2-r2 | 2.983 |
x2-y2 | -8.396 |
xy | -1.139 |
xz | 1.586 |
yz | -0.412 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.571 |
-0.156 |
0.058 |
y |
-0.156 |
5.459 |
0.059 |
z |
0.058 |
0.059 |
5.014 |
<r2> (average value of r
2) Å
2
<r2> |
83.217 |
(<r2>)1/2 |
9.122 |