Vibrational Frequencies calculated at TPSSh/3-21G
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 |
3361 |
3257 |
0.45 |
|
|
|
2 |
A1 |
1891 |
1832 |
430.39 |
|
|
|
3 |
A1 |
1633 |
1582 |
0.49 |
|
|
|
4 |
A1 |
1172 |
1135 |
47.78 |
|
|
|
5 |
A1 |
1051 |
1018 |
69.15 |
|
|
|
6 |
A1 |
817 |
791 |
27.65 |
|
|
|
7 |
A1 |
708 |
685 |
3.33 |
|
|
|
8 |
A2 |
871 |
844 |
0.00 |
|
|
|
9 |
A2 |
558 |
541 |
0.00 |
|
|
|
10 |
B1 |
773 |
749 |
44.90 |
|
|
|
11 |
B1 |
702 |
680 |
64.69 |
|
|
|
12 |
B1 |
237 |
229 |
2.93 |
|
|
|
13 |
B2 |
3331 |
3227 |
5.41 |
|
|
|
14 |
B2 |
1337 |
1295 |
2.11 |
|
|
|
15 |
B2 |
1019 |
988 |
68.68 |
|
|
|
16 |
B2 |
919 |
890 |
44.20 |
|
|
|
17 |
B2 |
834 |
808 |
9.69 |
|
|
|
18 |
B2 |
493 |
477 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10852.2 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 10513.6 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 TPSSh/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.868 |
|
|
|
2 |
O |
-0.464 |
|
|
|
3 |
O |
-0.483 |
|
|
|
4 |
O |
-0.483 |
|
|
|
5 |
C |
0.008 |
|
|
|
6 |
C |
0.008 |
|
|
|
7 |
H |
0.272 |
|
|
|
8 |
H |
0.272 |
|
|
|
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 |
-4.510 |
4.510 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.823 |
0.000 |
0.000 |
y |
0.000 |
4.996 |
0.000 |
z |
0.000 |
0.000 |
6.961 |
<r2> (average value of r
2) Å
2
<r2> |
119.277 |
(<r2>)1/2 |
10.921 |