Vibrational Frequencies calculated at B1B95/TZVP
| 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 |
3351 |
3206 |
0.49 |
|
|
|
| 2 |
A1 |
1959 |
1875 |
712.60 |
|
|
|
| 3 |
A1 |
1706 |
1633 |
3.80 |
|
|
|
| 4 |
A1 |
1212 |
1160 |
168.10 |
|
|
|
| 5 |
A1 |
1141 |
1092 |
15.27 |
|
|
|
| 6 |
A1 |
923 |
883 |
31.07 |
|
|
|
| 7 |
A1 |
750 |
718 |
3.97 |
|
|
|
| 8 |
A2 |
833 |
797 |
0.00 |
|
|
|
| 9 |
A2 |
574 |
550 |
0.00 |
|
|
|
| 10 |
B1 |
784 |
750 |
0.18 |
|
|
|
| 11 |
B1 |
729 |
698 |
91.54 |
|
|
|
| 12 |
B1 |
241 |
230 |
0.67 |
|
|
|
| 13 |
B2 |
3326 |
3182 |
12.06 |
|
|
|
| 14 |
B2 |
1388 |
1328 |
38.15 |
|
|
|
| 15 |
B2 |
1123 |
1075 |
108.09 |
|
|
|
| 16 |
B2 |
1055 |
1010 |
30.22 |
|
|
|
| 17 |
B2 |
908 |
869 |
0.29 |
|
|
|
| 18 |
B2 |
538 |
514 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11270.1 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 10784.3 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 B1B95/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.290 |
|
|
|
| 2 |
O |
-0.296 |
|
|
|
| 3 |
O |
-0.128 |
|
|
|
| 4 |
O |
-0.128 |
|
|
|
| 5 |
C |
-0.026 |
|
|
|
| 6 |
C |
-0.026 |
|
|
|
| 7 |
H |
0.157 |
|
|
|
| 8 |
H |
0.157 |
|
|
|
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 |
-4.775 |
4.775 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.948 |
0.000 |
0.000 |
| y |
0.000 |
-32.718 |
0.000 |
| z |
0.000 |
0.000 |
-33.542 |
|
| Traceless |
| | x | y | z |
| x |
0.182 |
0.000 |
0.000 |
| y |
0.000 |
0.527 |
0.000 |
| z |
0.000 |
0.000 |
-0.710 |
|
| Polar |
| 3z2-r2 | -1.419 |
| x2-y2 | -0.230 |
| 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 |
3.546 |
0.000 |
0.000 |
| y |
0.000 |
5.925 |
0.000 |
| z |
0.000 |
0.000 |
7.493 |
<r2> (average value of r
2) Å
2
| <r2> |
113.322 |
| (<r2>)1/2 |
10.645 |