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All results from a given calculation for CNN (Diazocarbene)

using model chemistry: SVWN/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at SVWN/6-311G*
 hartrees
Energy at 0K-146.639242
Energy at 298.15K 
HF Energy-146.639242
Nuclear repulsion energy48.729012
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at SVWN/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/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.
Rotational Constants (cm-1) from geometry optimized at SVWN/6-311G*
B
0.43863

See section I.F.4 to change rotational constant units
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
C11.24902.4375
N21.24901.1886
N32.43751.1886

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