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 |
3322 |
3181 |
0.72 |
|
|
|
2 |
A1 |
1859 |
1780 |
42.36 |
|
|
|
3 |
A1 |
1663 |
1593 |
4.06 |
|
|
|
4 |
A1 |
1237 |
1185 |
103.33 |
|
|
|
5 |
A1 |
1095 |
1049 |
47.66 |
|
|
|
6 |
A1 |
868 |
831 |
12.05 |
|
|
|
7 |
A1 |
631 |
605 |
0.93 |
|
|
|
8 |
A1 |
391 |
374 |
10.24 |
|
|
|
9 |
A2 |
1007 |
965 |
0.00 |
|
|
|
10 |
A2 |
739 |
708 |
0.00 |
|
|
|
11 |
A2 |
279 |
267 |
0.00 |
|
|
|
12 |
B1 |
864 |
827 |
92.04 |
|
|
|
13 |
B1 |
633 |
606 |
0.92 |
|
|
|
14 |
B1 |
171 |
164 |
1.99 |
|
|
|
15 |
B2 |
3299 |
3159 |
1.49 |
|
|
|
16 |
B2 |
1791 |
1716 |
487.36 |
|
|
|
17 |
B2 |
1357 |
1299 |
3.46 |
|
|
|
18 |
B2 |
1063 |
1018 |
36.78 |
|
|
|
19 |
B2 |
862 |
825 |
112.22 |
|
|
|
20 |
B2 |
709 |
679 |
49.55 |
|
|
|
21 |
B2 |
552 |
529 |
5.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12194.7 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11678.8 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 |
O |
-0.484 |
|
|
|
2 |
C |
0.510 |
|
|
|
3 |
C |
0.510 |
|
|
|
4 |
O |
-0.354 |
|
|
|
5 |
O |
-0.354 |
|
|
|
6 |
C |
-0.149 |
|
|
|
7 |
C |
-0.149 |
|
|
|
8 |
H |
0.236 |
|
|
|
9 |
H |
0.236 |
|
|
|
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 |
-4.773 |
4.773 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.351 |
0.000 |
0.000 |
y |
0.000 |
-48.525 |
0.000 |
z |
0.000 |
0.000 |
-36.618 |
|
Traceless |
| x | y | z |
x |
5.221 |
0.000 |
0.000 |
y |
0.000 |
-11.540 |
0.000 |
z |
0.000 |
0.000 |
6.320 |
|
Polar |
3z2-r2 | 12.639 |
x2-y2 | 11.174 |
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 |
2.606 |
0.000 |
0.000 |
y |
0.000 |
11.100 |
0.000 |
z |
0.000 |
0.000 |
5.873 |
<r2> (average value of r
2) Å
2
<r2> |
175.227 |
(<r2>)1/2 |
13.237 |