Vibrational Frequencies calculated at wB97X-D/LANL2DZ
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' |
3509 |
3509 |
46.28 |
|
|
|
2 |
A' |
3218 |
3218 |
13.42 |
|
|
|
3 |
A' |
3081 |
3081 |
2.68 |
|
|
|
4 |
A' |
2218 |
2218 |
63.37 |
|
|
|
5 |
A' |
1713 |
1713 |
176.34 |
|
|
|
6 |
A' |
1507 |
1507 |
32.03 |
|
|
|
7 |
A' |
1447 |
1447 |
50.83 |
|
|
|
8 |
A' |
1243 |
1243 |
151.93 |
|
|
|
9 |
A' |
1018 |
1018 |
22.39 |
|
|
|
10 |
A' |
756 |
756 |
14.37 |
|
|
|
11 |
A' |
723 |
723 |
60.22 |
|
|
|
12 |
A' |
612 |
612 |
23.64 |
|
|
|
13 |
A' |
445 |
445 |
1.53 |
|
|
|
14 |
A' |
177 |
177 |
5.05 |
|
|
|
15 |
A" |
3174 |
3174 |
11.80 |
|
|
|
16 |
A" |
1510 |
1510 |
21.40 |
|
|
|
17 |
A" |
1080 |
1080 |
9.38 |
|
|
|
18 |
A" |
773 |
773 |
48.29 |
|
|
|
19 |
A" |
615 |
615 |
7.94 |
|
|
|
20 |
A" |
254 |
254 |
3.11 |
|
|
|
21 |
A" |
108 |
108 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14589.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14589.4 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 wB97X-D/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.686 |
|
|
|
2 |
C |
0.204 |
|
|
|
3 |
O |
-0.235 |
|
|
|
4 |
C |
0.080 |
|
|
|
5 |
C |
-0.367 |
|
|
|
6 |
H |
0.250 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.235 |
|
|
|
9 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.404 |
-2.609 |
0.000 |
3.548 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.344 |
5.589 |
0.000 |
y |
5.589 |
-26.230 |
0.000 |
z |
0.000 |
0.000 |
-28.983 |
|
Traceless |
| x | y | z |
x |
-1.737 |
5.589 |
0.000 |
y |
5.589 |
2.933 |
0.000 |
z |
0.000 |
0.000 |
-1.196 |
|
Polar |
3z2-r2 | -2.392 |
x2-y2 | -3.114 |
xy | 5.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.210 |
0.615 |
0.000 |
y |
0.615 |
9.006 |
0.000 |
z |
0.000 |
0.000 |
3.393 |
<r2> (average value of r
2) Å
2
<r2> |
118.859 |
(<r2>)1/2 |
10.902 |