Vibrational Frequencies calculated at mPW1PW91/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 |
3337 |
3201 |
0.25 |
|
|
|
2 |
A1 |
1954 |
1874 |
675.15 |
|
|
|
3 |
A1 |
1697 |
1628 |
3.79 |
|
|
|
4 |
A1 |
1210 |
1161 |
158.71 |
|
|
|
5 |
A1 |
1138 |
1092 |
12.60 |
|
|
|
6 |
A1 |
923 |
885 |
29.64 |
|
|
|
7 |
A1 |
752 |
721 |
3.68 |
|
|
|
8 |
A2 |
853 |
818 |
0.00 |
|
|
|
9 |
A2 |
591 |
567 |
0.00 |
|
|
|
10 |
B1 |
797 |
765 |
1.66 |
|
|
|
11 |
B1 |
732 |
702 |
86.21 |
|
|
|
12 |
B1 |
247 |
237 |
0.58 |
|
|
|
13 |
B2 |
3311 |
3176 |
9.50 |
|
|
|
14 |
B2 |
1384 |
1328 |
33.74 |
|
|
|
15 |
B2 |
1120 |
1074 |
104.55 |
|
|
|
16 |
B2 |
1060 |
1017 |
23.39 |
|
|
|
17 |
B2 |
912 |
875 |
0.81 |
|
|
|
18 |
B2 |
534 |
513 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11276.0 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 10816.0 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.322 |
|
|
|
2 |
O |
-0.269 |
|
|
|
3 |
O |
-0.156 |
|
|
|
4 |
O |
-0.156 |
|
|
|
5 |
C |
-0.011 |
|
|
|
6 |
C |
-0.011 |
|
|
|
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 |
-4.556 |
4.556 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.788 |
0.000 |
0.000 |
y |
0.000 |
-32.088 |
0.000 |
z |
0.000 |
0.000 |
-33.258 |
|
Traceless |
| x | y | z |
x |
-0.115 |
0.000 |
0.000 |
y |
0.000 |
0.935 |
0.000 |
z |
0.000 |
0.000 |
-0.820 |
|
Polar |
3z2-r2 | -1.640 |
x2-y2 | -0.700 |
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 |
3.508 |
0.000 |
0.000 |
y |
0.000 |
5.975 |
0.000 |
z |
0.000 |
0.000 |
7.502 |
<r2> (average value of r
2) Å
2
<r2> |
113.224 |
(<r2>)1/2 |
10.641 |