Vibrational Frequencies calculated at PBEPBE/daug-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 |
3239 |
3239 |
0.30 |
|
|
|
2 |
A1 |
1855 |
1855 |
626.12 |
|
|
|
3 |
A1 |
1615 |
1615 |
5.10 |
|
|
|
4 |
A1 |
1146 |
1146 |
118.34 |
|
|
|
5 |
A1 |
1082 |
1082 |
25.39 |
|
|
|
6 |
A1 |
857 |
857 |
37.79 |
|
|
|
7 |
A1 |
717 |
717 |
2.95 |
|
|
|
8 |
A2 |
793 |
793 |
0.00 |
|
|
|
9 |
A2 |
567 |
567 |
0.00 |
|
|
|
10 |
B1 |
741 |
741 |
0.14 |
|
|
|
11 |
B1 |
684 |
684 |
82.03 |
|
|
|
12 |
B1 |
239 |
239 |
0.40 |
|
|
|
13 |
B2 |
3215 |
3215 |
7.63 |
|
|
|
14 |
B2 |
1313 |
1313 |
19.40 |
|
|
|
15 |
B2 |
1062 |
1062 |
76.43 |
|
|
|
16 |
B2 |
969 |
969 |
44.34 |
|
|
|
17 |
B2 |
859 |
859 |
0.85 |
|
|
|
18 |
B2 |
503 |
503 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10727.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10727.5 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.881 |
|
|
|
2 |
O |
-0.986 |
|
|
|
3 |
O |
-0.547 |
|
|
|
4 |
O |
-0.547 |
|
|
|
5 |
C |
-0.263 |
|
|
|
6 |
C |
-0.263 |
|
|
|
7 |
H |
0.862 |
|
|
|
8 |
H |
0.862 |
|
|
|
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 |
-4.384 |
4.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.438 |
0.000 |
0.000 |
y |
0.000 |
-32.731 |
0.000 |
z |
0.000 |
0.000 |
-34.007 |
|
Traceless |
| x | y | z |
x |
-0.069 |
0.000 |
0.000 |
y |
0.000 |
0.992 |
0.000 |
z |
0.000 |
0.000 |
-0.923 |
|
Polar |
3z2-r2 | -1.847 |
x2-y2 | -0.707 |
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 |
4.581 |
0.000 |
0.000 |
y |
0.000 |
6.947 |
0.000 |
z |
0.000 |
0.000 |
8.927 |
<r2> (average value of r
2) Å
2
<r2> |
115.962 |
(<r2>)1/2 |
10.769 |