Vibrational Frequencies calculated at MP2_cp_opt/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 |
3978 |
3742 |
124.94 |
|
|
|
2 |
A |
3895 |
3664 |
45.98 |
|
|
|
3 |
A |
3776 |
3552 |
269.54 |
|
|
|
4 |
A |
3263 |
3069 |
15.77 |
|
|
|
5 |
A |
3205 |
3015 |
37.99 |
|
|
|
6 |
A |
3119 |
2933 |
49.86 |
|
|
|
7 |
A |
1651 |
1553 |
68.52 |
|
|
|
8 |
A |
1560 |
1468 |
4.33 |
|
|
|
9 |
A |
1549 |
1457 |
2.69 |
|
|
|
10 |
A |
1524 |
1433 |
7.66 |
|
|
|
11 |
A |
1379 |
1297 |
23.66 |
|
|
|
12 |
A |
1200 |
1129 |
0.64 |
|
|
|
13 |
A |
1088 |
1023 |
12.90 |
|
|
|
14 |
A |
1061 |
998 |
130.44 |
|
|
|
15 |
A |
602 |
567 |
142.24 |
|
|
|
16 |
A |
364 |
342 |
76.68 |
|
|
|
17 |
A |
297 |
279 |
179.72 |
|
|
|
18 |
A |
169 |
159 |
3.75 |
|
|
|
19 |
A |
125 |
118 |
154.41 |
|
|
|
20 |
A |
47 |
44 |
20.78 |
|
|
|
21 |
A |
38 |
36 |
19.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16944.2 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 15937.7 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_cp_opt/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.612 |
|
|
|
4 |
H |
0.000 |
|
|
|
5 |
H |
0.353 |
|
|
|
6 |
C |
-0.094 |
|
|
|
7 |
H |
0.109 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.760 |
1.067 |
-0.323 |
2.976 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.726 |
2.633 |
-5.663 |
y |
2.633 |
-18.929 |
1.772 |
z |
-5.663 |
1.772 |
-19.354 |
|
Traceless |
| x | y | z |
x |
0.416 |
2.633 |
-5.663 |
y |
2.633 |
0.111 |
1.772 |
z |
-5.663 |
1.772 |
-0.526 |
|
Polar |
3z2-r2 | -1.053 |
x2-y2 | 0.203 |
xy | 2.633 |
xz | -5.663 |
yz | 1.772 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.554 |
0.149 |
-0.002 |
y |
0.149 |
2.765 |
0.049 |
z |
-0.002 |
0.049 |
2.487 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |