Vibrational Frequencies calculated at B3LYPultrafine/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 |
3886 |
3770 |
92.70 |
|
|
|
2 |
A |
3665 |
3555 |
246.97 |
|
|
|
3 |
A |
3361 |
3260 |
592.44 |
|
|
|
4 |
A |
3049 |
2957 |
70.85 |
|
|
|
5 |
A |
1774 |
1721 |
335.70 |
|
|
|
6 |
A |
1626 |
1577 |
124.74 |
|
|
|
7 |
A |
1451 |
1408 |
1.56 |
|
|
|
8 |
A |
1388 |
1347 |
15.36 |
|
|
|
9 |
A |
1213 |
1176 |
225.03 |
|
|
|
10 |
A |
1070 |
1038 |
7.00 |
|
|
|
11 |
A |
928 |
900 |
121.71 |
|
|
|
12 |
A |
701 |
680 |
47.71 |
|
|
|
13 |
A |
614 |
596 |
156.52 |
|
|
|
14 |
A |
371 |
359 |
69.98 |
|
|
|
15 |
A |
274 |
266 |
96.05 |
|
|
|
16 |
A |
214 |
207 |
29.75 |
|
|
|
17 |
A |
191 |
186 |
40.23 |
|
|
|
18 |
A |
172 |
167 |
11.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12973.6 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 12584.4 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 B3LYPultrafine/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.338 |
|
|
|
2 |
O |
-0.472 |
|
|
|
3 |
O |
-0.443 |
|
|
|
4 |
C |
0.688 |
|
|
|
5 |
O |
-0.625 |
|
|
|
6 |
H |
0.079 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.291 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.567 |
0.280 |
1.217 |
1.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |