Vibrational Frequencies calculated at B97D3/6-311G**
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 |
3264 |
3218 |
0.32 |
|
|
|
2 |
A1 |
1893 |
1866 |
581.99 |
|
|
|
3 |
A1 |
1621 |
1598 |
2.37 |
|
|
|
4 |
A1 |
1150 |
1133 |
107.03 |
|
|
|
5 |
A1 |
1083 |
1068 |
37.79 |
|
|
|
6 |
A1 |
855 |
842 |
32.93 |
|
|
|
7 |
A1 |
728 |
718 |
3.30 |
|
|
|
8 |
A2 |
775 |
764 |
0.00 |
|
|
|
9 |
A2 |
562 |
554 |
0.00 |
|
|
|
10 |
B1 |
745 |
735 |
0.05 |
|
|
|
11 |
B1 |
680 |
670 |
83.35 |
|
|
|
12 |
B1 |
239 |
235 |
0.93 |
|
|
|
13 |
B2 |
3240 |
3193 |
4.35 |
|
|
|
14 |
B2 |
1321 |
1302 |
24.37 |
|
|
|
15 |
B2 |
1064 |
1049 |
93.94 |
|
|
|
16 |
B2 |
955 |
941 |
37.77 |
|
|
|
17 |
B2 |
852 |
840 |
5.30 |
|
|
|
18 |
B2 |
508 |
501 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10767.7 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 10613.7 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.465 |
|
|
|
2 |
O |
-0.297 |
|
|
|
3 |
O |
-0.245 |
|
|
|
4 |
O |
-0.245 |
|
|
|
5 |
C |
0.027 |
|
|
|
6 |
C |
0.027 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.135 |
|
|
|
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 |
-4.380 |
4.380 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.785 |
0.000 |
0.000 |
y |
0.000 |
-32.441 |
0.000 |
z |
0.000 |
0.000 |
-32.826 |
|
Traceless |
| x | y | z |
x |
-0.151 |
0.000 |
0.000 |
y |
0.000 |
0.364 |
0.000 |
z |
0.000 |
0.000 |
-0.213 |
|
Polar |
3z2-r2 | -0.426 |
x2-y2 | -0.344 |
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 |
3.023 |
0.000 |
0.000 |
y |
0.000 |
5.729 |
0.000 |
z |
0.000 |
0.000 |
7.524 |
<r2> (average value of r
2) Å
2
<r2> |
115.487 |
(<r2>)1/2 |
10.746 |