Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3426 |
3293 |
4.13 |
|
|
|
2 |
A1 |
1799 |
1729 |
0.83 |
|
|
|
3 |
A1 |
1022 |
983 |
2.66 |
|
|
|
4 |
A1 |
853 |
820 |
22.93 |
|
|
|
5 |
A2 |
680 |
653 |
0.00 |
|
|
|
6 |
B1 |
600 |
577 |
121.05 |
|
|
|
7 |
B2 |
3350 |
3220 |
39.88 |
|
|
|
8 |
B2 |
930 |
894 |
9.50 |
|
|
|
9 |
B2 |
7 |
7 |
5.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6333.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6087.8 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.402 |
|
|
|
2 |
C |
-0.061 |
|
|
|
3 |
C |
-0.061 |
|
|
|
4 |
H |
0.262 |
|
|
|
5 |
H |
0.262 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.704 |
2.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.360 |
0.000 |
0.000 |
y |
0.000 |
-11.764 |
0.000 |
z |
0.000 |
0.000 |
-18.159 |
|
Traceless |
| x | y | z |
x |
-3.398 |
0.000 |
0.000 |
y |
0.000 |
6.495 |
0.000 |
z |
0.000 |
0.000 |
-3.097 |
|
Polar |
3z2-r2 | -6.193 |
x2-y2 | -6.596 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.046 |
0.000 |
0.000 |
y |
0.000 |
4.081 |
0.000 |
z |
0.000 |
0.000 |
2.688 |
<r2> (average value of r
2) Å
2
<r2> |
31.887 |
(<r2>)1/2 |
5.647 |