Vibrational Frequencies calculated at MP2/6-31+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 |
3996 |
3759 |
106.18 |
|
|
|
2 |
A |
3844 |
3616 |
21.30 |
|
|
|
3 |
A |
3786 |
3561 |
80.32 |
|
|
|
4 |
A |
3224 |
3032 |
4.45 |
|
|
|
5 |
A |
1798 |
1691 |
319.47 |
|
|
|
6 |
A |
1626 |
1530 |
132.66 |
|
|
|
7 |
A |
1433 |
1348 |
7.04 |
|
|
|
8 |
A |
1282 |
1205 |
8.25 |
|
|
|
9 |
A |
1117 |
1051 |
306.81 |
|
|
|
10 |
A |
1070 |
1006 |
6.06 |
|
|
|
11 |
A |
663 |
624 |
172.73 |
|
|
|
12 |
A |
619 |
583 |
37.03 |
|
|
|
13 |
A |
343 |
323 |
122.21 |
|
|
|
14 |
A |
267 |
251 |
138.54 |
|
|
|
15 |
A |
142 |
134 |
5.43 |
|
|
|
16 |
A |
110 |
103 |
182.42 |
|
|
|
17 |
A |
90 |
85 |
21.14 |
|
|
|
18 |
A |
47 |
44 |
6.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12728.7 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 11972.6 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 MP2/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.394 |
|
|
|
2 |
O |
-0.764 |
|
|
|
3 |
O |
-0.606 |
|
|
|
4 |
H |
0.381 |
|
|
|
5 |
H |
0.406 |
|
|
|
6 |
C |
0.552 |
|
|
|
7 |
O |
-0.550 |
|
|
|
8 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.543 |
2.556 |
0.486 |
3.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.900 |
-1.426 |
1.228 |
y |
-1.426 |
-21.425 |
-0.967 |
z |
1.228 |
-0.967 |
-24.655 |
|
Traceless |
| x | y | z |
x |
-0.860 |
-1.426 |
1.228 |
y |
-1.426 |
2.852 |
-0.967 |
z |
1.228 |
-0.967 |
-1.992 |
|
Polar |
3z2-r2 | -3.985 |
x2-y2 | -2.475 |
xy | -1.426 |
xz | 1.228 |
yz | -0.967 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.065 |
-0.149 |
0.191 |
y |
-0.149 |
2.880 |
-0.261 |
z |
0.191 |
-0.261 |
5.197 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |