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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	-147.262614
Energy at 298.15K	-147.262358
HF Energy	-146.772346
Nuclear repulsion energy	46.819400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1271	1208	0.00
2	Σ_u	1409	1339	353.04
3	Π_u	439	417	17.32
3	Π_u	439	417	17.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.226
N3	0.000	0.000	-1.226

	C1	N2	N3
C1		1.2263	1.2263
N2	1.2263		2.4526
N3	1.2263	2.4526

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/cc-pVQZ

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	-147.208443
Energy at 298.15K	-147.208181
HF Energy	-146.671877
Nuclear repulsion energy	47.010283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1305	1240	0.00
2	Σ_u	1744	1658	174.75
3	Π_u	572	544	9.36
3	Π_u	323	307	31.03

	C1	N2	N3
C1		1.2213	1.2213
N2	1.2213		2.4427
N3	1.2213	2.4427

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)