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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	-147.048244
Energy at 298.15K	-147.048003
HF Energy	-146.715347
Nuclear repulsion energy	46.803903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1327	1225	0.00
2	Σ_u	1225	1131	459.76
3	Π_u	458	423	18.83
3	Π_u	458	423	18.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.227
N3	0.000	0.000	-1.227

	C1	N2	N3
C1		1.2267	1.2267
N2	1.2267		2.4535
N3	1.2267	2.4535

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CID/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	-146.988357
Energy at 298.15K	-146.988108
HF Energy	-146.613615
Nuclear repulsion energy	46.995284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1380	1274	0.00
2	Σ_u	1683	1555	233.03
3	Π_u	550	508	11.27
3	Π_u	353	326	31.45

	C1	N2	N3
C1		1.2217	1.2217
N2	1.2217		2.4435
N3	1.2217	2.4435

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CID/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)