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 |
3877 |
3690 |
27.52 |
|
|
|
2 |
A |
3074 |
2926 |
60.02 |
|
|
|
3 |
A |
1537 |
1463 |
0.39 |
|
|
|
4 |
A |
1394 |
1327 |
3.28 |
|
|
|
5 |
A |
1210 |
1152 |
0.99 |
|
|
|
6 |
A |
1067 |
1016 |
109.29 |
|
|
|
7 |
A |
573 |
545 |
93.61 |
|
|
|
8 |
A |
408 |
389 |
57.46 |
|
|
|
9 |
B |
3876 |
3689 |
50.85 |
|
|
|
10 |
B |
3131 |
2980 |
44.21 |
|
|
|
11 |
B |
1457 |
1387 |
66.31 |
|
|
|
12 |
B |
1370 |
1304 |
28.52 |
|
|
|
13 |
B |
1106 |
1052 |
282.12 |
|
|
|
14 |
B |
1011 |
962 |
19.52 |
|
|
|
15 |
B |
392 |
373 |
209.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12741.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12127.0 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.046 |
|
|
|
2 |
O |
-0.528 |
|
|
|
3 |
O |
-0.528 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.146 |
|
|
|
6 |
H |
0.358 |
|
|
|
7 |
H |
0.358 |
|
|
|
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 |
-0.128 |
0.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.770 |
-3.829 |
0.000 |
y |
-3.829 |
-23.038 |
0.000 |
z |
0.000 |
0.000 |
-16.578 |
|
Traceless |
| x | y | z |
x |
4.038 |
-3.829 |
0.000 |
y |
-3.829 |
-6.863 |
0.000 |
z |
0.000 |
0.000 |
2.825 |
|
Polar |
3z2-r2 | 5.650 |
x2-y2 | 7.268 |
xy | -3.829 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.170 |
-0.117 |
0.000 |
y |
-0.117 |
3.550 |
0.000 |
z |
0.000 |
0.000 |
3.359 |
<r2> (average value of r
2) Å
2
<r2> |
45.535 |
(<r2>)1/2 |
6.748 |