Vibrational Frequencies calculated at B3PW91/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3286 |
3163 |
0.00 |
|
|
|
2 |
A1 |
1473 |
1418 |
12.02 |
|
|
|
3 |
A1 |
1358 |
1307 |
4.40 |
|
|
|
4 |
A1 |
1068 |
1028 |
8.95 |
|
|
|
5 |
A1 |
1056 |
1017 |
12.29 |
|
|
|
6 |
A1 |
922 |
888 |
25.13 |
|
|
|
7 |
A2 |
898 |
864 |
0.00 |
|
|
|
8 |
A2 |
663 |
638 |
0.00 |
|
|
|
9 |
B1 |
858 |
826 |
41.88 |
|
|
|
10 |
B1 |
662 |
637 |
0.93 |
|
|
|
11 |
B2 |
3271 |
3149 |
0.00 |
|
|
|
12 |
B2 |
1600 |
1540 |
0.02 |
|
|
|
13 |
B2 |
1203 |
1158 |
5.41 |
|
|
|
14 |
B2 |
977 |
940 |
19.36 |
|
|
|
15 |
B2 |
895 |
862 |
6.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10094.2 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9717.7 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.112 |
|
|
|
2 |
N |
-0.085 |
|
|
|
3 |
N |
-0.085 |
|
|
|
4 |
C |
-0.110 |
|
|
|
5 |
C |
-0.110 |
|
|
|
6 |
H |
0.250 |
|
|
|
7 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.418 |
3.418 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.338 |
0.000 |
0.000 |
y |
0.000 |
-29.657 |
0.000 |
z |
0.000 |
0.000 |
-25.272 |
|
Traceless |
| x | y | z |
x |
-0.873 |
0.000 |
0.000 |
y |
0.000 |
-2.852 |
0.000 |
z |
0.000 |
0.000 |
3.725 |
|
Polar |
3z2-r2 | 7.450 |
x2-y2 | 1.319 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.660 |
0.000 |
0.000 |
y |
0.000 |
5.738 |
0.000 |
z |
0.000 |
0.000 |
5.780 |
<r2> (average value of r
2) Å
2
<r2> |
71.807 |
(<r2>)1/2 |
8.474 |