Vibrational Frequencies calculated at SVWN/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 |
Σ |
1628 |
1612 |
7.10 |
6.48 |
0.30 |
0.47 |
2 |
Σ |
1291 |
1279 |
13.07 |
35.93 |
0.40 |
0.57 |
3 |
Π |
399 |
396 |
10.59 |
0.51 |
0.75 |
0.86 |
3 |
Π |
399 |
396 |
10.59 |
0.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1858.7 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 1840.9 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.
Geometric Data calculated at SVWN/6-311G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.290 |
N2 |
0.000 |
0.000 |
-0.041 |
N3 |
0.000 |
0.000 |
1.147 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C1 | | 1.2490 | 2.4375 |
N2 | 1.2490 | | 1.1886 | N3 | 2.4375 | 1.1886 | |
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