Vibrational Frequencies calculated at HF/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' |
3198 |
2904 |
41.83 |
|
|
|
2 |
A' |
2009 |
1824 |
413.84 |
|
|
|
3 |
A' |
1489 |
1352 |
20.75 |
|
|
|
4 |
A' |
1184 |
1075 |
129.07 |
|
|
|
5 |
A' |
636 |
577 |
51.87 |
|
|
|
6 |
A" |
1145 |
1040 |
3.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4830.2 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 4385.8 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 HF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.399 |
|
|
|
2 |
H |
0.054 |
|
|
|
3 |
O |
-0.315 |
|
|
|
4 |
O |
-0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.675 |
1.753 |
0.000 |
2.425 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.849 |
-1.013 |
0.000 |
y |
-1.013 |
-14.478 |
0.000 |
z |
0.000 |
0.000 |
-15.752 |
|
Traceless |
| x | y | z |
x |
-4.734 |
-1.013 |
0.000 |
y |
-1.013 |
3.323 |
0.000 |
z |
0.000 |
0.000 |
1.411 |
|
Polar |
3z2-r2 | 2.822 |
x2-y2 | -5.371 |
xy | -1.013 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.725 |
-0.127 |
0.000 |
y |
-0.127 |
1.982 |
0.000 |
z |
0.000 |
0.000 |
1.209 |
<r2> (average value of r
2) Å
2
<r2> |
33.678 |
(<r2>)1/2 |
5.803 |