Vibrational Frequencies calculated at mPW1PW91/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3075 |
2926 |
29.36 |
|
|
|
2 |
A |
3032 |
2885 |
37.46 |
|
|
|
3 |
A |
2953 |
2810 |
0.68 |
|
|
|
4 |
A |
1525 |
1451 |
6.83 |
|
|
|
5 |
A |
1381 |
1314 |
23.57 |
|
|
|
6 |
A |
1379 |
1312 |
18.31 |
|
|
|
7 |
A |
1143 |
1088 |
9.70 |
|
|
|
8 |
A |
973 |
926 |
0.64 |
|
|
|
9 |
A |
746 |
710 |
83.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8102.4 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 7711.9 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
O |
-0.223 |
|
|
|
3 |
H |
0.191 |
|
|
|
4 |
H |
0.163 |
|
|
|
5 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.202 |
-0.001 |
0.223 |
2.213 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.684 |
0.001 |
-0.240 |
y |
0.001 |
-12.807 |
-0.001 |
z |
-0.240 |
-0.001 |
-11.634 |
|
Traceless |
| x | y | z |
x |
-1.464 |
0.001 |
-0.240 |
y |
0.001 |
-0.148 |
-0.001 |
z |
-0.240 |
-0.001 |
1.612 |
|
Polar |
3z2-r2 | 3.223 |
x2-y2 | -0.877 |
xy | 0.001 |
xz | -0.240 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
20.863 |
(<r2>)1/2 |
4.568 |