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 |
3815 |
3631 |
44.30 |
|
|
|
2 |
A |
3322 |
3161 |
2.15 |
|
|
|
3 |
A |
3174 |
3021 |
6.91 |
|
|
|
4 |
A |
1444 |
1374 |
5.33 |
|
|
|
5 |
A |
1393 |
1326 |
38.77 |
|
|
|
6 |
A |
1218 |
1159 |
39.28 |
|
|
|
7 |
A |
1167 |
1111 |
6.43 |
|
|
|
8 |
A |
910 |
866 |
14.42 |
|
|
|
9 |
A |
670 |
638 |
49.32 |
|
|
|
10 |
A |
489 |
466 |
1.84 |
|
|
|
11 |
A |
259 |
247 |
45.11 |
|
|
|
12 |
A |
178 |
170 |
128.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9019.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8584.9 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 |
-0.242 |
|
|
|
2 |
O |
-0.115 |
|
|
|
3 |
O |
-0.351 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.282 |
0.277 |
1.207 |
1.270 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.888 |
0.216 |
-3.218 |
y |
0.216 |
-18.657 |
-0.730 |
z |
-3.218 |
-0.730 |
-18.228 |
|
Traceless |
| x | y | z |
x |
3.554 |
0.216 |
-3.218 |
y |
0.216 |
-2.099 |
-0.730 |
z |
-3.218 |
-0.730 |
-1.455 |
|
Polar |
3z2-r2 | -2.911 |
x2-y2 | 3.768 |
xy | 0.216 |
xz | -3.218 |
yz | -0.730 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.727 |
-0.080 |
-0.084 |
y |
-0.080 |
3.056 |
0.013 |
z |
-0.084 |
0.013 |
2.983 |
<r2> (average value of r
2) Å
2
<r2> |
42.202 |
(<r2>)1/2 |
6.496 |