Vibrational Frequencies calculated at HSEh1PBE/3-21G
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' |
3378 |
3254 |
73.15 |
|
|
|
2 |
A' |
3094 |
2980 |
35.54 |
|
|
|
3 |
A' |
1854 |
1786 |
113.33 |
|
|
|
4 |
A' |
1733 |
1670 |
43.73 |
|
|
|
5 |
A' |
1368 |
1318 |
139.80 |
|
|
|
6 |
A' |
1351 |
1302 |
241.77 |
|
|
|
7 |
A' |
1198 |
1154 |
0.78 |
|
|
|
8 |
A' |
865 |
834 |
48.36 |
|
|
|
9 |
A' |
691 |
665 |
11.12 |
|
|
|
10 |
A' |
499 |
481 |
3.07 |
|
|
|
11 |
A' |
294 |
283 |
42.27 |
|
|
|
12 |
A" |
1063 |
1024 |
7.33 |
|
|
|
13 |
A" |
750 |
723 |
133.18 |
|
|
|
14 |
A" |
609 |
587 |
22.63 |
|
|
|
15 |
A" |
237 |
229 |
19.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9492.5 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 9144.1 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 HSEh1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.173 |
|
|
|
2 |
C |
0.620 |
|
|
|
3 |
O |
-0.414 |
|
|
|
4 |
O |
-0.455 |
|
|
|
5 |
O |
-0.569 |
|
|
|
6 |
H |
0.252 |
|
|
|
7 |
H |
0.392 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.732 |
-2.163 |
0.000 |
2.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.903 |
-0.589 |
0.000 |
y |
-0.589 |
-35.660 |
0.000 |
z |
0.000 |
0.000 |
-26.182 |
|
Traceless |
| x | y | z |
x |
5.018 |
-0.589 |
0.000 |
y |
-0.589 |
-9.618 |
0.000 |
z |
0.000 |
0.000 |
4.600 |
|
Polar |
3z2-r2 | 9.199 |
x2-y2 | 9.757 |
xy | -0.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.144 |
-0.820 |
0.000 |
y |
-0.820 |
4.781 |
0.000 |
z |
0.000 |
0.000 |
1.481 |
<r2> (average value of r
2) Å
2
<r2> |
99.569 |
(<r2>)1/2 |
9.978 |