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 |
3029 |
2906 |
83.70 |
119.84 |
0.25 |
0.40 |
2 |
A1 |
1943 |
1864 |
31.83 |
30.73 |
0.20 |
0.33 |
3 |
A1 |
1450 |
1391 |
0.00 |
3.48 |
0.31 |
0.48 |
4 |
A1 |
1168 |
1120 |
110.98 |
2.66 |
0.23 |
0.37 |
5 |
A1 |
549 |
526 |
0.61 |
8.25 |
0.27 |
0.43 |
6 |
A1 |
280 |
268 |
14.07 |
0.69 |
0.38 |
0.55 |
7 |
A2 |
1034 |
992 |
0.00 |
1.08 |
0.75 |
0.86 |
8 |
A2 |
187 |
180 |
0.00 |
0.35 |
0.75 |
0.86 |
9 |
B1 |
1043 |
1001 |
0.12 |
1.71 |
0.75 |
0.86 |
10 |
B1 |
133 |
127 |
5.10 |
0.10 |
0.75 |
0.86 |
11 |
B2 |
3009 |
2886 |
1.64 |
1.36 |
0.75 |
0.86 |
12 |
B2 |
1862 |
1787 |
684.37 |
3.18 |
0.75 |
0.86 |
13 |
B2 |
1394 |
1337 |
6.70 |
5.07 |
0.75 |
0.86 |
14 |
B2 |
1108 |
1063 |
642.34 |
2.05 |
0.75 |
0.86 |
15 |
B2 |
720 |
691 |
43.08 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9454.3 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 9068.6 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.096 |
|
|
|
2 |
C |
0.233 |
|
|
|
3 |
C |
0.233 |
|
|
|
4 |
O |
-0.220 |
|
|
|
5 |
O |
-0.220 |
|
|
|
6 |
H |
0.035 |
|
|
|
7 |
H |
0.035 |
|
|
|
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 |
-3.235 |
3.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.168 |
0.000 |
0.000 |
y |
0.000 |
-38.541 |
0.000 |
z |
0.000 |
0.000 |
-25.702 |
|
Traceless |
| x | y | z |
x |
5.953 |
0.000 |
0.000 |
y |
0.000 |
-12.606 |
0.000 |
z |
0.000 |
0.000 |
6.653 |
|
Polar |
3z2-r2 | 13.305 |
x2-y2 | 12.373 |
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 |
2.812 |
0.000 |
0.000 |
y |
0.000 |
7.255 |
0.000 |
z |
0.000 |
0.000 |
4.295 |
<r2> (average value of r
2) Å
2
<r2> |
123.471 |
(<r2>)1/2 |
11.112 |