Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3262 |
3178 |
1.93 |
|
|
|
2 |
A' |
3090 |
3011 |
2.62 |
|
|
|
3 |
A' |
1491 |
1453 |
11.59 |
|
|
|
4 |
A' |
1373 |
1338 |
15.16 |
|
|
|
5 |
A' |
1229 |
1197 |
8.96 |
|
|
|
6 |
A' |
836 |
815 |
60.65 |
|
|
|
7 |
A' |
477 |
465 |
0.03 |
|
|
|
8 |
A" |
962 |
938 |
59.03 |
|
|
|
9 |
A" |
627 |
611 |
3.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6672.9 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 6502.7 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.039 |
|
|
|
2 |
C |
-0.118 |
|
|
|
3 |
H |
0.187 |
|
|
|
4 |
H |
0.190 |
|
|
|
5 |
O |
-0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.566 |
-0.502 |
0.000 |
4.594 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.289 |
-0.488 |
0.000 |
y |
-0.488 |
-16.908 |
0.000 |
z |
0.000 |
0.000 |
-17.460 |
|
Traceless |
| x | y | z |
x |
0.895 |
-0.488 |
0.000 |
y |
-0.488 |
-0.034 |
0.000 |
z |
0.000 |
0.000 |
-0.861 |
|
Polar |
3z2-r2 | -1.722 |
x2-y2 | 0.619 |
xy | -0.488 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.351 |
0.170 |
0.000 |
y |
0.170 |
2.343 |
0.000 |
z |
0.000 |
0.000 |
1.370 |
<r2> (average value of r
2) Å
2
<r2> |
33.591 |
(<r2>)1/2 |
5.796 |