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 |
18 |
A |
3902 |
3763 |
102.42 |
|
|
|
17 |
A |
3739 |
3605 |
42.53 |
|
|
|
16 |
A |
3722 |
3589 |
288.93 |
|
|
|
15 |
A |
3078 |
2968 |
15.11 |
|
|
|
14 |
A |
1794 |
1730 |
390.56 |
|
|
|
13 |
A |
1643 |
1584 |
98.71 |
|
|
|
12 |
A |
1406 |
1356 |
4.22 |
|
|
|
11 |
A |
1313 |
1266 |
16.29 |
|
|
|
10 |
A |
1144 |
1103 |
261.74 |
|
|
|
9 |
A |
1068 |
1029 |
1.99 |
|
|
|
8 |
A |
685 |
661 |
146.85 |
|
|
|
7 |
A |
641 |
618 |
49.33 |
|
|
|
6 |
A |
512 |
494 |
94.28 |
|
|
|
5 |
A |
350 |
338 |
151.02 |
|
|
|
4 |
A |
164 |
158 |
7.94 |
|
|
|
3 |
A |
68 |
65 |
68.37 |
|
|
|
2 |
A |
56 |
54 |
56.65 |
|
|
|
1 |
A |
43 |
41 |
17.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12663.2 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12209.9 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 |
0.252 |
|
|
|
2 |
O |
-0.428 |
|
|
|
3 |
O |
-0.603 |
|
|
|
4 |
H |
0.165 |
|
|
|
5 |
C |
0.703 |
|
|
|
6 |
O |
-0.412 |
|
|
|
7 |
H |
0.109 |
|
|
|
8 |
H |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.689 |
0.818 |
0.497 |
1.941 |
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 |