Vibrational Frequencies calculated at wB97X-D/CEP-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 |
3352 |
3352 |
0.83 |
|
|
|
| 2 |
A1 |
1945 |
1945 |
741.55 |
|
|
|
| 3 |
A1 |
1711 |
1711 |
5.18 |
|
|
|
| 4 |
A1 |
1217 |
1217 |
182.54 |
|
|
|
| 5 |
A1 |
1145 |
1145 |
10.92 |
|
|
|
| 6 |
A1 |
918 |
918 |
25.88 |
|
|
|
| 7 |
A1 |
739 |
739 |
4.37 |
|
|
|
| 8 |
A2 |
827 |
827 |
0.00 |
|
|
|
| 9 |
A2 |
564 |
564 |
0.00 |
|
|
|
| 10 |
B1 |
779 |
779 |
0.31 |
|
|
|
| 11 |
B1 |
735 |
735 |
120.33 |
|
|
|
| 12 |
B1 |
236 |
236 |
0.88 |
|
|
|
| 13 |
B2 |
3324 |
3324 |
5.41 |
|
|
|
| 14 |
B2 |
1385 |
1385 |
41.48 |
|
|
|
| 15 |
B2 |
1124 |
1124 |
113.00 |
|
|
|
| 16 |
B2 |
1073 |
1073 |
25.93 |
|
|
|
| 17 |
B2 |
900 |
900 |
1.42 |
|
|
|
| 18 |
B2 |
524 |
524 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11247.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11247.8 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 wB97X-D/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.115 |
|
|
|
| 2 |
O |
-0.086 |
|
|
|
| 3 |
O |
-0.038 |
|
|
|
| 4 |
O |
-0.038 |
|
|
|
| 5 |
C |
-0.163 |
|
|
|
| 6 |
C |
-0.163 |
|
|
|
| 7 |
H |
0.302 |
|
|
|
| 8 |
H |
0.302 |
|
|
|
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 |
-5.032 |
5.032 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.877 |
0.000 |
0.000 |
| y |
0.000 |
-32.212 |
0.000 |
| z |
0.000 |
0.000 |
-32.894 |
|
| Traceless |
| | x | y | z |
| x |
-0.324 |
0.000 |
0.000 |
| y |
0.000 |
0.673 |
0.000 |
| z |
0.000 |
0.000 |
-0.349 |
|
| Polar |
| 3z2-r2 | -0.698 |
| x2-y2 | -0.665 |
| 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 |
3.036 |
0.000 |
0.000 |
| y |
0.000 |
5.779 |
0.000 |
| z |
0.000 |
0.000 |
7.047 |
<r2> (average value of r
2) Å
2
| <r2> |
92.298 |
| (<r2>)1/2 |
9.607 |