Vibrational Frequencies calculated at wB97X-D/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 |
3347 |
3347 |
0.13 |
|
|
|
2 |
A1 |
1974 |
1974 |
686.87 |
|
|
|
3 |
A1 |
1711 |
1711 |
2.48 |
|
|
|
4 |
A1 |
1219 |
1219 |
168.07 |
|
|
|
5 |
A1 |
1153 |
1153 |
15.05 |
|
|
|
6 |
A1 |
930 |
930 |
27.16 |
|
|
|
7 |
A1 |
756 |
756 |
3.60 |
|
|
|
8 |
A2 |
843 |
843 |
0.00 |
|
|
|
9 |
A2 |
587 |
587 |
0.00 |
|
|
|
10 |
B1 |
802 |
802 |
3.29 |
|
|
|
11 |
B1 |
732 |
732 |
94.61 |
|
|
|
12 |
B1 |
244 |
244 |
0.91 |
|
|
|
13 |
B2 |
3321 |
3321 |
6.27 |
|
|
|
14 |
B2 |
1399 |
1399 |
39.71 |
|
|
|
15 |
B2 |
1129 |
1129 |
122.88 |
|
|
|
16 |
B2 |
1064 |
1064 |
20.45 |
|
|
|
17 |
B2 |
920 |
920 |
0.44 |
|
|
|
18 |
B2 |
538 |
538 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11334.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11334.7 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 wB97X-D/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.502 |
|
|
|
2 |
O |
-0.322 |
|
|
|
3 |
O |
-0.255 |
|
|
|
4 |
O |
-0.255 |
|
|
|
5 |
C |
-0.092 |
|
|
|
6 |
C |
-0.092 |
|
|
|
7 |
H |
0.257 |
|
|
|
8 |
H |
0.257 |
|
|
|
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 |
-4.707 |
4.707 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.827 |
0.000 |
0.000 |
y |
0.000 |
-32.373 |
0.000 |
z |
0.000 |
0.000 |
-32.987 |
|
Traceless |
| x | y | z |
x |
-0.147 |
0.000 |
0.000 |
y |
0.000 |
0.534 |
0.000 |
z |
0.000 |
0.000 |
-0.387 |
|
Polar |
3z2-r2 | -0.775 |
x2-y2 | -0.454 |
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 |
2.924 |
0.000 |
0.000 |
y |
0.000 |
5.507 |
0.000 |
z |
0.000 |
0.000 |
6.933 |
<r2> (average value of r
2) Å
2
<r2> |
113.337 |
(<r2>)1/2 |
10.646 |