Vibrational Frequencies calculated at B3PW91/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' |
2679 |
2679 |
86.53 |
232.24 |
0.37 |
0.54 |
| 2 |
A' |
1934 |
1934 |
96.21 |
16.74 |
0.65 |
0.79 |
| 3 |
A' |
1087 |
1087 |
38.62 |
6.87 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 2849.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2849.9 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 B3PW91/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.367 |
|
|
|
| 2 |
H |
-0.119 |
|
|
|
| 3 |
O |
-0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.967 |
1.320 |
0.000 |
1.636 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.531 |
-1.162 |
0.000 |
| y |
-1.162 |
-11.663 |
0.000 |
| z |
0.000 |
0.000 |
-10.988 |
|
| Traceless |
| | x | y | z |
| x |
-0.206 |
-1.162 |
0.000 |
| y |
-1.162 |
-0.403 |
0.000 |
| z |
0.000 |
0.000 |
0.609 |
|
| Polar |
| 3z2-r2 | 1.218 |
| x2-y2 | 0.132 |
| xy | -1.162 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.671 |
-0.198 |
0.000 |
| y |
-0.198 |
3.215 |
0.000 |
| z |
0.000 |
0.000 |
1.970 |
<r2> (average value of r
2) Å
2
| <r2> |
14.300 |
| (<r2>)1/2 |
3.782 |