Vibrational Frequencies calculated at mPW1PW91/STO-3G
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' |
3513 |
3088 |
0.42 |
|
|
|
2 |
A' |
3313 |
2911 |
0.26 |
|
|
|
3 |
A' |
1651 |
1451 |
6.40 |
|
|
|
4 |
A' |
1555 |
1367 |
0.78 |
|
|
|
5 |
A' |
1330 |
1169 |
14.99 |
|
|
|
6 |
A' |
1220 |
1072 |
1.49 |
|
|
|
7 |
A' |
1007 |
885 |
0.16 |
|
|
|
8 |
A' |
474 |
417 |
1.69 |
|
|
|
9 |
A" |
3490 |
3067 |
1.10 |
|
|
|
10 |
A" |
1642 |
1443 |
5.53 |
|
|
|
11 |
A" |
1138 |
1001 |
0.30 |
|
|
|
12 |
A" |
126 |
111 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10229.9 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 8991.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.149 |
|
|
|
2 |
O |
-0.070 |
|
|
|
3 |
O |
-0.071 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.095 |
|
|
|
6 |
H |
0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.459 |
-0.947 |
0.000 |
1.740 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.701 |
-0.315 |
0.000 |
y |
-0.315 |
-16.163 |
0.000 |
z |
0.000 |
0.000 |
-15.183 |
|
Traceless |
| x | y | z |
x |
-0.028 |
-0.315 |
0.000 |
y |
-0.315 |
-0.721 |
0.000 |
z |
0.000 |
0.000 |
0.748 |
|
Polar |
3z2-r2 | 1.497 |
x2-y2 | 0.462 |
xy | -0.315 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.470 |
-0.057 |
0.000 |
y |
-0.057 |
1.154 |
0.000 |
z |
0.000 |
0.000 |
1.012 |
<r2> (average value of r
2) Å
2
<r2> |
42.725 |
(<r2>)1/2 |
6.536 |