Vibrational Frequencies calculated at PBEPBE/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 |
3240 |
3213 |
0.32 |
|
|
|
| 2 |
A1 |
1863 |
1848 |
628.40 |
|
|
|
| 3 |
A1 |
1615 |
1602 |
4.93 |
|
|
|
| 4 |
A1 |
1149 |
1140 |
118.53 |
|
|
|
| 5 |
A1 |
1086 |
1077 |
24.61 |
|
|
|
| 6 |
A1 |
862 |
855 |
37.63 |
|
|
|
| 7 |
A1 |
719 |
713 |
2.70 |
|
|
|
| 8 |
A2 |
789 |
782 |
0.00 |
|
|
|
| 9 |
A2 |
568 |
563 |
0.00 |
|
|
|
| 10 |
B1 |
742 |
736 |
0.03 |
|
|
|
| 11 |
B1 |
680 |
675 |
84.01 |
|
|
|
| 12 |
B1 |
239 |
237 |
0.38 |
|
|
|
| 13 |
B2 |
3216 |
3189 |
7.76 |
|
|
|
| 14 |
B2 |
1316 |
1305 |
19.60 |
|
|
|
| 15 |
B2 |
1065 |
1057 |
77.50 |
|
|
|
| 16 |
B2 |
971 |
963 |
44.17 |
|
|
|
| 17 |
B2 |
862 |
855 |
0.87 |
|
|
|
| 18 |
B2 |
505 |
501 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10743.3 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 10655.2 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
1.229 |
|
|
|
| 2 |
O |
-0.717 |
|
|
|
| 3 |
O |
-0.575 |
|
|
|
| 4 |
O |
-0.575 |
|
|
|
| 5 |
C |
0.156 |
|
|
|
| 6 |
C |
0.156 |
|
|
|
| 7 |
H |
0.162 |
|
|
|
| 8 |
H |
0.162 |
|
|
|
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 |
-4.412 |
4.412 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.460 |
0.000 |
0.000 |
| y |
0.000 |
-32.721 |
0.000 |
| z |
0.000 |
0.000 |
-34.001 |
|
| Traceless |
| | x | y | z |
| x |
-0.099 |
0.000 |
0.000 |
| y |
0.000 |
1.010 |
0.000 |
| z |
0.000 |
0.000 |
-0.911 |
|
| Polar |
| 3z2-r2 | -1.822 |
| x2-y2 | -0.739 |
| 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 |
4.476 |
0.000 |
0.000 |
| y |
0.000 |
6.827 |
0.000 |
| z |
0.000 |
0.000 |
8.795 |
<r2> (average value of r
2) Å
2
| <r2> |
115.756 |
| (<r2>)1/2 |
10.759 |