Vibrational Frequencies calculated at B3LYP/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
18 |
A |
3813 |
3661 |
62.38 |
|
|
|
17 |
A |
3671 |
3525 |
81.40 |
|
|
|
16 |
A |
3663 |
3518 |
84.77 |
|
|
|
15 |
A |
3135 |
3011 |
14.88 |
|
|
|
14 |
A |
1818 |
1746 |
341.18 |
|
|
|
13 |
A |
1733 |
1664 |
68.97 |
|
|
|
12 |
A |
1412 |
1356 |
4.27 |
|
|
|
11 |
A |
1340 |
1286 |
11.92 |
|
|
|
10 |
A |
1166 |
1120 |
223.70 |
|
|
|
9 |
A |
1086 |
1043 |
1.76 |
|
|
|
8 |
A |
719 |
691 |
157.48 |
|
|
|
7 |
A |
640 |
614 |
20.65 |
|
|
|
6 |
A |
599 |
575 |
366.38 |
|
|
|
5 |
A |
285 |
274 |
92.66 |
|
|
|
4 |
A |
223 |
214 |
105.81 |
|
|
|
3 |
A |
182 |
174 |
1.76 |
|
|
|
2 |
A |
109 |
105 |
14.78 |
|
|
|
1 |
A |
103 |
99 |
9.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12848.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12338.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.411 |
|
|
|
2 |
O |
-0.809 |
|
|
|
3 |
O |
-0.436 |
|
|
|
4 |
H |
0.382 |
|
|
|
5 |
C |
0.372 |
|
|
|
6 |
O |
-0.513 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
H |
0.413 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.993 |
0.442 |
1.441 |
2.499 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.698 |
0.897 |
-4.458 |
y |
0.897 |
-25.174 |
-0.467 |
z |
-4.458 |
-0.467 |
-22.150 |
|
Traceless |
| x | y | z |
x |
1.964 |
0.897 |
-4.458 |
y |
0.897 |
-3.250 |
-0.467 |
z |
-4.458 |
-0.467 |
1.286 |
|
Polar |
3z2-r2 | 2.573 |
x2-y2 | 3.476 |
xy | 0.897 |
xz | -4.458 |
yz | -0.467 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.550 |
-0.054 |
-0.215 |
y |
-0.054 |
3.434 |
0.018 |
z |
-0.215 |
0.018 |
2.119 |
<r2> (average value of r
2) Å
2
<r2> |
122.603 |
(<r2>)1/2 |
11.073 |