Vibrational Frequencies calculated at TPSSh/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
1257 |
1223 |
0.00 |
|
|
|
2 |
Σu |
1560 |
1516 |
196.08 |
|
|
|
3 |
Πu |
426 |
414 |
16.28 |
|
|
|
3 |
Πu |
426 |
414 |
16.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1834.3 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 1783.7 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.
Geometric Data calculated at TPSSh/cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
N2 |
0.000 |
0.000 |
1.238 |
N3 |
0.000 |
0.000 |
-1.238 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
C1 | | 1.2381 | 1.2381 |
N2 | 1.2381 | | 2.4762 | N3 | 1.2381 | 2.4762 | |
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