Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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' |
3310 |
3310 |
1.18 |
|
|
|
2 |
A' |
3148 |
3148 |
6.38 |
|
|
|
3 |
A' |
1504 |
1504 |
37.56 |
|
|
|
4 |
A' |
1362 |
1362 |
77.72 |
|
|
|
5 |
A' |
1254 |
1254 |
28.59 |
|
|
|
6 |
A' |
992 |
992 |
136.49 |
|
|
|
7 |
A' |
540 |
540 |
0.05 |
|
|
|
8 |
A" |
904 |
904 |
35.24 |
|
|
|
9 |
A" |
676 |
676 |
6.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6845.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6845.1 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.007 |
|
|
|
2 |
C |
0.097 |
|
|
|
3 |
H |
0.193 |
|
|
|
4 |
H |
0.192 |
|
|
|
5 |
O |
-0.489 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.066 |
-0.399 |
0.000 |
4.086 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.899 |
-0.500 |
0.000 |
y |
-0.500 |
-16.788 |
0.000 |
z |
0.000 |
0.000 |
-17.677 |
|
Traceless |
| x | y | z |
x |
0.334 |
-0.500 |
0.000 |
y |
-0.500 |
0.500 |
0.000 |
z |
0.000 |
0.000 |
-0.833 |
|
Polar |
3z2-r2 | -1.667 |
x2-y2 | -0.111 |
xy | -0.500 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.089 |
-0.087 |
0.000 |
y |
-0.087 |
3.082 |
0.000 |
z |
0.000 |
0.000 |
2.433 |
<r2> (average value of r
2) Å
2
<r2> |
37.480 |
(<r2>)1/2 |
6.122 |