Vibrational Frequencies calculated at B3LYPultrafine/CEP-121G*
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' |
3833 |
3716 |
29.22 |
|
|
|
2 |
A' |
3571 |
3462 |
1.10 |
|
|
|
3 |
A' |
3533 |
3425 |
478.17 |
|
|
|
4 |
A' |
3449 |
3344 |
2.98 |
|
|
|
5 |
A' |
1739 |
1685 |
24.18 |
|
|
|
6 |
A' |
1714 |
1662 |
78.88 |
|
|
|
7 |
A' |
1163 |
1128 |
164.51 |
|
|
|
8 |
A' |
478 |
463 |
113.24 |
|
|
|
9 |
A' |
217 |
211 |
13.57 |
|
|
|
10 |
A' |
172 |
166 |
49.70 |
|
|
|
11 |
A" |
3574 |
3465 |
0.67 |
|
|
|
12 |
A" |
1724 |
1671 |
29.57 |
|
|
|
13 |
A" |
732 |
710 |
178.92 |
|
|
|
14 |
A" |
150 |
145 |
26.78 |
|
|
|
15 |
A" |
36 |
35 |
97.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13041.8 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 12642.7 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.451 |
|
|
|
2 |
O |
-0.886 |
|
|
|
3 |
N |
-0.960 |
|
|
|
4 |
H |
0.392 |
|
|
|
5 |
H |
0.332 |
|
|
|
6 |
H |
0.340 |
|
|
|
7 |
H |
0.332 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.408 |
-3.908 |
0.000 |
4.154 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.689 |
3.640 |
0.000 |
y |
3.640 |
-12.724 |
0.000 |
z |
0.000 |
0.000 |
-13.687 |
|
Traceless |
| x | y | z |
x |
1.516 |
3.640 |
0.000 |
y |
3.640 |
-0.036 |
0.000 |
z |
0.000 |
0.000 |
-1.480 |
|
Polar |
3z2-r2 | -2.960 |
x2-y2 | 1.035 |
xy | 3.640 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.479 |
0.185 |
0.000 |
y |
0.185 |
3.157 |
0.000 |
z |
0.000 |
0.000 |
2.139 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |