Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3847 |
3688 |
9.44 |
|
|
|
2 |
A1 |
1897 |
1819 |
544.24 |
|
|
|
3 |
A1 |
1321 |
1266 |
32.58 |
|
|
|
4 |
A1 |
1008 |
966 |
13.51 |
|
|
|
5 |
A1 |
553 |
530 |
6.28 |
|
|
|
6 |
A2 |
551 |
529 |
0.00 |
|
|
|
7 |
B1 |
820 |
786 |
83.49 |
|
|
|
8 |
B1 |
630 |
604 |
244.91 |
|
|
|
9 |
B2 |
3845 |
3686 |
140.53 |
|
|
|
10 |
B2 |
1500 |
1438 |
152.59 |
|
|
|
11 |
B2 |
1194 |
1145 |
474.48 |
|
|
|
12 |
B2 |
612 |
586 |
59.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8888.6 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8520.6 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.503 |
|
|
|
2 |
O |
-0.376 |
|
|
|
3 |
O |
-0.482 |
|
|
|
4 |
O |
-0.482 |
|
|
|
5 |
H |
0.419 |
|
|
|
6 |
H |
0.419 |
|
|
|
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 |
0.049 |
0.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.816 |
0.000 |
0.000 |
y |
0.000 |
-13.581 |
0.000 |
z |
0.000 |
0.000 |
-28.739 |
|
Traceless |
| x | y | z |
x |
-0.656 |
0.000 |
0.000 |
y |
0.000 |
11.696 |
0.000 |
z |
0.000 |
0.000 |
-11.040 |
|
Polar |
3z2-r2 | -22.080 |
x2-y2 | -8.235 |
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 |
1.637 |
0.000 |
0.000 |
y |
0.000 |
3.585 |
0.000 |
z |
0.000 |
0.000 |
3.259 |
<r2> (average value of r
2) Å
2
<r2> |
59.665 |
(<r2>)1/2 |
7.724 |