Vibrational Frequencies calculated at B1B95/6-31G*
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' |
3347 |
3177 |
0.40 |
|
|
|
2 |
A' |
3191 |
3030 |
2.69 |
|
|
|
3 |
A' |
1579 |
1499 |
31.02 |
|
|
|
4 |
A' |
1426 |
1354 |
12.40 |
|
|
|
5 |
A' |
1263 |
1199 |
23.32 |
|
|
|
6 |
A' |
1011 |
960 |
87.36 |
|
|
|
7 |
A' |
535 |
508 |
0.32 |
|
|
|
8 |
A" |
903 |
857 |
40.25 |
|
|
|
9 |
A" |
692 |
657 |
4.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6972.7 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 6619.2 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.021 |
|
|
|
2 |
C |
-0.050 |
|
|
|
3 |
H |
0.210 |
|
|
|
4 |
H |
0.207 |
|
|
|
5 |
O |
-0.346 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.941 |
-0.398 |
0.000 |
3.961 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.045 |
-0.475 |
0.000 |
y |
-0.475 |
-16.029 |
0.000 |
z |
0.000 |
0.000 |
-16.937 |
|
Traceless |
| x | y | z |
x |
0.438 |
-0.475 |
0.000 |
y |
-0.475 |
0.462 |
0.000 |
z |
0.000 |
0.000 |
-0.900 |
|
Polar |
3z2-r2 | -1.800 |
x2-y2 | -0.016 |
xy | -0.475 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.473 |
-0.054 |
0.000 |
y |
-0.054 |
2.233 |
0.000 |
z |
0.000 |
0.000 |
1.289 |
<r2> (average value of r
2) Å
2
<r2> |
36.802 |
(<r2>)1/2 |
6.066 |