Vibrational Frequencies calculated at B3LYPultrafine/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 |
1 |
A |
3809 |
3649 |
50.63 |
|
|
|
2 |
A |
3744 |
3587 |
25.16 |
|
|
|
3 |
A |
3616 |
3465 |
240.52 |
|
|
|
4 |
A |
3147 |
3015 |
27.74 |
|
|
|
5 |
A |
3100 |
2969 |
39.71 |
|
|
|
6 |
A |
3035 |
2907 |
49.10 |
|
|
|
7 |
A |
1744 |
1671 |
58.19 |
|
|
|
8 |
A |
1538 |
1474 |
3.69 |
|
|
|
9 |
A |
1527 |
1463 |
3.11 |
|
|
|
10 |
A |
1501 |
1438 |
3.64 |
|
|
|
11 |
A |
1394 |
1336 |
31.45 |
|
|
|
12 |
A |
1185 |
1135 |
0.64 |
|
|
|
13 |
A |
1090 |
1044 |
10.90 |
|
|
|
14 |
A |
1049 |
1005 |
115.51 |
|
|
|
15 |
A |
651 |
624 |
165.10 |
|
|
|
16 |
A |
524 |
502 |
16.94 |
|
|
|
17 |
A |
285 |
273 |
232.02 |
|
|
|
18 |
A |
200 |
192 |
8.92 |
|
|
|
19 |
A |
142 |
136 |
114.65 |
|
|
|
20 |
A |
105 |
101 |
16.01 |
|
|
|
21 |
A |
96 |
92 |
39.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16742.0 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 16038.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.404 |
|
|
|
2 |
O |
-0.827 |
|
|
|
3 |
O |
-0.609 |
|
|
|
4 |
H |
0.377 |
|
|
|
5 |
H |
0.408 |
|
|
|
6 |
C |
-0.228 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.781 |
-0.382 |
0.300 |
1.846 |
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 |