Vibrational Frequencies calculated at B97D3/cc-pVTZ
| 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 |
3262 |
3217 |
0.10 |
|
|
|
| 2 |
A1 |
1880 |
1853 |
591.98 |
|
|
|
| 3 |
A1 |
1624 |
1601 |
3.19 |
|
|
|
| 4 |
A1 |
1152 |
1135 |
97.04 |
|
|
|
| 5 |
A1 |
1084 |
1069 |
49.06 |
|
|
|
| 6 |
A1 |
856 |
844 |
35.87 |
|
|
|
| 7 |
A1 |
729 |
718 |
3.47 |
|
|
|
| 8 |
A2 |
787 |
776 |
0.00 |
|
|
|
| 9 |
A2 |
569 |
561 |
0.00 |
|
|
|
| 10 |
B1 |
748 |
738 |
0.11 |
|
|
|
| 11 |
B1 |
682 |
673 |
78.59 |
|
|
|
| 12 |
B1 |
240 |
236 |
0.63 |
|
|
|
| 13 |
B2 |
3238 |
3192 |
4.44 |
|
|
|
| 14 |
B2 |
1327 |
1308 |
19.55 |
|
|
|
| 15 |
B2 |
1064 |
1049 |
88.37 |
|
|
|
| 16 |
B2 |
959 |
946 |
37.56 |
|
|
|
| 17 |
B2 |
856 |
844 |
2.43 |
|
|
|
| 18 |
B2 |
507 |
500 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10780.8 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 10629.9 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.291 |
|
|
|
| 2 |
O |
-0.247 |
|
|
|
| 3 |
O |
-0.146 |
|
|
|
| 4 |
O |
-0.146 |
|
|
|
| 5 |
C |
-0.008 |
|
|
|
| 6 |
C |
-0.008 |
|
|
|
| 7 |
H |
0.132 |
|
|
|
| 8 |
H |
0.132 |
|
|
|
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 |
-4.334 |
4.334 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.852 |
0.000 |
0.000 |
| y |
0.000 |
-32.247 |
0.000 |
| z |
0.000 |
0.000 |
-33.167 |
|
| Traceless |
| | x | y | z |
| x |
-0.145 |
0.000 |
0.000 |
| y |
0.000 |
0.762 |
0.000 |
| z |
0.000 |
0.000 |
-0.617 |
|
| Polar |
| 3z2-r2 | -1.235 |
| x2-y2 | -0.605 |
| 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 |
3.589 |
0.000 |
0.000 |
| y |
0.000 |
6.203 |
0.000 |
| z |
0.000 |
0.000 |
7.995 |
<r2> (average value of r
2) Å
2
| <r2> |
115.372 |
| (<r2>)1/2 |
10.741 |