Vibrational Frequencies calculated at wB97X-D/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 |
3346 |
3199 |
0.25 |
|
|
|
| 2 |
A1 |
1957 |
1871 |
698.22 |
|
|
|
| 3 |
A1 |
1710 |
1634 |
3.85 |
|
|
|
| 4 |
A1 |
1221 |
1167 |
155.27 |
|
|
|
| 5 |
A1 |
1153 |
1102 |
26.09 |
|
|
|
| 6 |
A1 |
929 |
888 |
30.44 |
|
|
|
| 7 |
A1 |
755 |
722 |
3.73 |
|
|
|
| 8 |
A2 |
873 |
834 |
0.00 |
|
|
|
| 9 |
A2 |
592 |
566 |
0.00 |
|
|
|
| 10 |
B1 |
806 |
770 |
1.25 |
|
|
|
| 11 |
B1 |
746 |
713 |
88.33 |
|
|
|
| 12 |
B1 |
246 |
235 |
0.53 |
|
|
|
| 13 |
B2 |
3321 |
3175 |
9.56 |
|
|
|
| 14 |
B2 |
1403 |
1341 |
31.20 |
|
|
|
| 15 |
B2 |
1132 |
1082 |
119.26 |
|
|
|
| 16 |
B2 |
1069 |
1022 |
13.90 |
|
|
|
| 17 |
B2 |
913 |
873 |
1.30 |
|
|
|
| 18 |
B2 |
536 |
512 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11352.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10853.4 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.340 |
|
|
|
| 2 |
O |
-0.276 |
|
|
|
| 3 |
O |
-0.167 |
|
|
|
| 4 |
O |
-0.167 |
|
|
|
| 5 |
C |
-0.005 |
|
|
|
| 6 |
C |
-0.005 |
|
|
|
| 7 |
H |
0.140 |
|
|
|
| 8 |
H |
0.140 |
|
|
|
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 |
-4.616 |
4.616 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.760 |
0.000 |
0.000 |
| y |
0.000 |
-32.117 |
0.000 |
| z |
0.000 |
0.000 |
-33.289 |
|
| Traceless |
| | x | y | z |
| x |
-0.057 |
0.000 |
0.000 |
| y |
0.000 |
0.907 |
0.000 |
| z |
0.000 |
0.000 |
-0.850 |
|
| Polar |
| 3z2-r2 | -1.701 |
| x2-y2 | -0.643 |
| 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 |
3.521 |
0.000 |
0.000 |
| y |
0.000 |
6.006 |
0.000 |
| z |
0.000 |
0.000 |
7.451 |
<r2> (average value of r
2) Å
2
| <r2> |
113.174 |
| (<r2>)1/2 |
10.638 |