Vibrational Frequencies calculated at BLYP/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 |
2893 |
2871 |
57.13 |
|
|
|
2 |
A |
2855 |
2833 |
45.82 |
|
|
|
3 |
A |
2784 |
2762 |
1.05 |
|
|
|
4 |
A |
1499 |
1488 |
6.26 |
|
|
|
5 |
A |
1323 |
1313 |
18.83 |
|
|
|
6 |
A |
1315 |
1305 |
11.80 |
|
|
|
7 |
A |
1082 |
1074 |
7.19 |
|
|
|
8 |
A |
937 |
930 |
1.51 |
|
|
|
9 |
A |
760 |
755 |
75.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7724.1 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 7664.6 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 BLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.046 |
|
|
|
2 |
O |
-0.295 |
|
|
|
3 |
H |
0.142 |
|
|
|
4 |
H |
0.100 |
|
|
|
5 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.964 |
-0.001 |
0.274 |
1.983 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.163 |
0.001 |
-0.303 |
y |
0.001 |
-12.622 |
-0.001 |
z |
-0.303 |
-0.001 |
-11.538 |
|
Traceless |
| x | y | z |
x |
-1.083 |
0.001 |
-0.303 |
y |
0.001 |
-0.271 |
-0.001 |
z |
-0.303 |
-0.001 |
1.355 |
|
Polar |
3z2-r2 | 2.710 |
x2-y2 | -0.541 |
xy | 0.001 |
xz | -0.303 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
20.948 |
(<r2>)1/2 |
4.577 |