Vibrational Frequencies calculated at B3LYPultrafine/6-311+G(3df,2pd)
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 |
2883 |
2796 |
70.88 |
|
|
|
2 |
A1 |
1821 |
1767 |
113.07 |
|
|
|
3 |
A1 |
1532 |
1486 |
11.33 |
|
|
|
4 |
B1 |
1201 |
1165 |
5.71 |
|
|
|
5 |
B2 |
2940 |
2852 |
115.22 |
|
|
|
6 |
B2 |
1266 |
1228 |
11.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5821.6 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5647.0 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 B3LYPultrafine/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.471 |
|
|
|
2 |
C |
0.323 |
|
|
|
3 |
H |
0.074 |
|
|
|
4 |
H |
0.074 |
|
|
|
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 |
-2.414 |
2.414 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.737 |
0.000 |
0.000 |
y |
0.000 |
-11.685 |
0.000 |
z |
0.000 |
0.000 |
-12.394 |
|
Traceless |
| x | y | z |
x |
0.303 |
0.000 |
0.000 |
y |
0.000 |
0.381 |
0.000 |
z |
0.000 |
0.000 |
-0.683 |
|
Polar |
3z2-r2 | -1.367 |
x2-y2 | -0.052 |
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 |
1.798 |
0.000 |
0.000 |
y |
0.000 |
2.587 |
0.000 |
z |
0.000 |
0.000 |
3.242 |
<r2> (average value of r
2) Å
2
<r2> |
16.968 |
(<r2>)1/2 |
4.119 |