Vibrational Frequencies calculated at B3LYP/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 |
2910 |
2808 |
36.83 |
136.95 |
0.17 |
0.29 |
2 |
A1 |
1760 |
1698 |
48.98 |
0.39 |
0.01 |
0.03 |
3 |
A1 |
1576 |
1521 |
13.75 |
17.45 |
0.65 |
0.79 |
4 |
B1 |
1219 |
1177 |
5.69 |
1.50 |
0.75 |
0.86 |
5 |
B2 |
2956 |
2853 |
174.32 |
66.88 |
0.75 |
0.86 |
6 |
B2 |
1280 |
1235 |
10.13 |
8.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5851.0 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 5645.6 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.375 |
|
|
|
2 |
C |
0.061 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
H |
0.157 |
|
|
|
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 |
-2.111 |
2.111 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
-2.098 |
2.098 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.468 |
0.000 |
0.000 |
y |
0.000 |
-11.532 |
0.000 |
z |
0.000 |
0.000 |
-12.110 |
|
Traceless |
| x | y | z |
x |
0.353 |
0.000 |
0.000 |
y |
0.000 |
0.257 |
0.000 |
z |
0.000 |
0.000 |
-0.610 |
|
Polar |
3z2-r2 | -1.220 |
x2-y2 | 0.064 |
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 |
0.766 |
0.000 |
0.000 |
y |
0.000 |
1.827 |
0.000 |
z |
0.000 |
0.000 |
2.503 |
<r2> (average value of r
2) Å
2
<r2> |
17.165 |
(<r2>)1/2 |
4.143 |