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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-146.861749
Energy at 298.15K	-146.861378
HF Energy	-146.651493
Nuclear repulsion energy	46.294232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1278	1215	0.00
2	Σ_u	919	873	368.78
3	Π_u	410	390	16.33
3	Π_u	410	390	16.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.240
N3	0.000	0.000	-1.240

	C1	N2	N3
C1		1.2402	1.2402
N2	1.2402		2.4805
N3	1.2402	2.4805

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/6-31G

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-146.825766
Energy at 298.15K	-146.825290
HF Energy	-146.540167
Nuclear repulsion energy	45.915938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1256	1193	0.00
2	Σ_u	1521	1445	121.97
3	Π_u	333	316	46.44
3	Π_u	329	313	1.88

	C1	N2	N3
C1		1.2505	1.2505
N2	1.2505		2.5009
N3	1.2505	2.5009

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)