Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
| 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 |
3261 |
3218 |
0.00 |
|
|
|
| 2 |
A1 |
1874 |
1850 |
643.31 |
|
|
|
| 3 |
A1 |
1619 |
1598 |
4.88 |
|
|
|
| 4 |
A1 |
1153 |
1138 |
99.10 |
|
|
|
| 5 |
A1 |
1085 |
1071 |
54.43 |
|
|
|
| 6 |
A1 |
859 |
847 |
39.20 |
|
|
|
| 7 |
A1 |
730 |
721 |
3.55 |
|
|
|
| 8 |
A2 |
791 |
781 |
0.00 |
|
|
|
| 9 |
A2 |
568 |
561 |
0.00 |
|
|
|
| 10 |
B1 |
749 |
739 |
0.14 |
|
|
|
| 11 |
B1 |
684 |
675 |
85.13 |
|
|
|
| 12 |
B1 |
239 |
236 |
0.45 |
|
|
|
| 13 |
B2 |
3236 |
3194 |
5.49 |
|
|
|
| 14 |
B2 |
1327 |
1310 |
18.72 |
|
|
|
| 15 |
B2 |
1065 |
1051 |
88.28 |
|
|
|
| 16 |
B2 |
962 |
949 |
38.29 |
|
|
|
| 17 |
B2 |
856 |
845 |
3.00 |
|
|
|
| 18 |
B2 |
508 |
501 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10782.9 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 10642.7 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 B97D3/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
1.239 |
|
|
|
| 2 |
O |
-0.740 |
|
|
|
| 3 |
O |
-0.572 |
|
|
|
| 4 |
O |
-0.572 |
|
|
|
| 5 |
C |
0.165 |
|
|
|
| 6 |
C |
0.165 |
|
|
|
| 7 |
H |
0.158 |
|
|
|
| 8 |
H |
0.158 |
|
|
|
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 |
-4.433 |
4.433 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.191 |
0.000 |
0.000 |
| y |
0.000 |
-32.608 |
0.000 |
| z |
0.000 |
0.000 |
-33.807 |
|
| Traceless |
| | x | y | z |
| x |
0.017 |
0.000 |
0.000 |
| y |
0.000 |
0.890 |
0.000 |
| z |
0.000 |
0.000 |
-0.907 |
|
| Polar |
| 3z2-r2 | -1.814 |
| x2-y2 | -0.583 |
| 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 |
4.465 |
0.000 |
0.000 |
| y |
0.000 |
6.789 |
0.000 |
| z |
0.000 |
0.000 |
8.690 |
<r2> (average value of r
2) Å
2
| <r2> |
115.471 |
| (<r2>)1/2 |
10.746 |