Vibrational Frequencies calculated at B3PW91/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3783 |
3619 |
17.13 |
|
|
|
2 |
A1 |
1888 |
1806 |
482.26 |
|
|
|
3 |
A1 |
1312 |
1256 |
37.01 |
|
|
|
4 |
A1 |
1000 |
957 |
11.24 |
|
|
|
5 |
A1 |
546 |
522 |
6.82 |
|
|
|
6 |
A2 |
540 |
516 |
0.00 |
|
|
|
7 |
B1 |
796 |
762 |
72.88 |
|
|
|
8 |
B1 |
619 |
592 |
227.24 |
|
|
|
9 |
B2 |
3780 |
3616 |
157.00 |
|
|
|
10 |
B2 |
1508 |
1443 |
146.64 |
|
|
|
11 |
B2 |
1182 |
1131 |
436.64 |
|
|
|
12 |
B2 |
601 |
575 |
55.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8777.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8397.7 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.710 |
|
|
|
2 |
O |
-0.479 |
|
|
|
3 |
O |
-0.556 |
|
|
|
4 |
O |
-0.556 |
|
|
|
5 |
H |
0.440 |
|
|
|
6 |
H |
0.440 |
|
|
|
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 |
-0.063 |
0.063 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.667 |
0.000 |
0.000 |
y |
0.000 |
-13.571 |
0.000 |
z |
0.000 |
0.000 |
-28.171 |
|
Traceless |
| x | y | z |
x |
-0.795 |
0.000 |
0.000 |
y |
0.000 |
11.348 |
0.000 |
z |
0.000 |
0.000 |
-10.553 |
|
Polar |
3z2-r2 | -21.105 |
x2-y2 | -8.095 |
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 |
1.559 |
0.000 |
0.000 |
y |
0.000 |
3.573 |
0.000 |
z |
0.000 |
0.000 |
3.236 |
<r2> (average value of r
2) Å
2
<r2> |
60.114 |
(<r2>)1/2 |
7.753 |