Vibrational Frequencies calculated at B3PW91/6-31+G**
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 |
3304 |
3172 |
1.08 |
|
|
|
2 |
A1 |
1478 |
1419 |
13.00 |
|
|
|
3 |
A1 |
1359 |
1304 |
3.47 |
|
|
|
4 |
A1 |
1069 |
1027 |
2.78 |
|
|
|
5 |
A1 |
1058 |
1016 |
21.46 |
|
|
|
6 |
A1 |
923 |
887 |
22.45 |
|
|
|
7 |
A2 |
902 |
866 |
0.00 |
|
|
|
8 |
A2 |
655 |
629 |
0.00 |
|
|
|
9 |
B1 |
859 |
825 |
45.73 |
|
|
|
10 |
B1 |
656 |
630 |
1.14 |
|
|
|
11 |
B2 |
3290 |
3159 |
0.38 |
|
|
|
12 |
B2 |
1602 |
1538 |
0.00 |
|
|
|
13 |
B2 |
1203 |
1155 |
4.95 |
|
|
|
14 |
B2 |
969 |
930 |
16.40 |
|
|
|
15 |
B2 |
913 |
876 |
7.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10119.9 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9716.1 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.193 |
|
|
|
2 |
N |
-0.193 |
|
|
|
3 |
N |
-0.193 |
|
|
|
4 |
C |
-0.098 |
|
|
|
5 |
C |
-0.098 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
H |
0.195 |
|
|
|
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 |
-3.481 |
3.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.635 |
0.000 |
0.000 |
y |
0.000 |
-30.141 |
0.000 |
z |
0.000 |
0.000 |
-25.376 |
|
Traceless |
| x | y | z |
x |
-0.876 |
0.000 |
0.000 |
y |
0.000 |
-3.136 |
0.000 |
z |
0.000 |
0.000 |
4.012 |
|
Polar |
3z2-r2 | 8.023 |
x2-y2 | 1.506 |
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 |
3.489 |
0.000 |
0.000 |
y |
0.000 |
6.438 |
0.000 |
z |
0.000 |
0.000 |
6.331 |
<r2> (average value of r
2) Å
2
<r2> |
72.259 |
(<r2>)1/2 |
8.501 |