Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2pd)
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 |
3914 |
3774 |
109.05 |
|
|
|
2 |
A |
3802 |
3666 |
41.10 |
|
|
|
3 |
A |
3744 |
3610 |
69.80 |
|
|
|
4 |
A |
3077 |
2967 |
11.97 |
|
|
|
5 |
A |
1823 |
1758 |
363.02 |
|
|
|
6 |
A |
1628 |
1570 |
100.07 |
|
|
|
7 |
A |
1409 |
1358 |
6.44 |
|
|
|
8 |
A |
1283 |
1237 |
2.94 |
|
|
|
9 |
A |
1107 |
1067 |
277.73 |
|
|
|
10 |
A |
1062 |
1024 |
1.90 |
|
|
|
11 |
A |
660 |
636 |
143.16 |
|
|
|
12 |
A |
630 |
607 |
35.63 |
|
|
|
13 |
A |
342 |
330 |
88.46 |
|
|
|
14 |
A |
259 |
250 |
121.38 |
|
|
|
15 |
A |
125 |
121 |
4.03 |
|
|
|
16 |
A |
68 |
66 |
91.08 |
|
|
|
17 |
A |
54 |
52 |
6.67 |
|
|
|
18 |
A |
47 |
46 |
53.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12516.4 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12068.3 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 B3LYP/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.222 |
|
|
|
2 |
O |
-0.390 |
|
|
|
3 |
O |
-0.431 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.215 |
|
|
|
6 |
C |
0.703 |
|
|
|
7 |
O |
-0.608 |
|
|
|
8 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.722 |
2.388 |
0.516 |
2.989 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.559 |
-0.572 |
1.823 |
y |
-0.572 |
-21.334 |
-0.220 |
z |
1.823 |
-0.220 |
-24.772 |
|
Traceless |
| x | y | z |
x |
-2.506 |
-0.572 |
1.823 |
y |
-0.572 |
3.832 |
-0.220 |
z |
1.823 |
-0.220 |
-1.326 |
|
Polar |
3z2-r2 | -2.652 |
x2-y2 | -4.225 |
xy | -0.572 |
xz | 1.823 |
yz | -0.220 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.733 |
0.232 |
0.056 |
y |
0.232 |
4.686 |
-0.031 |
z |
0.056 |
-0.031 |
3.447 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |