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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	-147.245467
Energy at 298.15K	-147.245314
HF Energy	-146.762414
Nuclear repulsion energy	47.369359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1355	1264	0.00
2	Σ_u	1159	1081	576.35
3	Π_u	509	474	21.21
3	Π_u	509	474	21.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.212
N3	0.000	0.000	-1.212

	C1	N2	N3
C1		1.2121	1.2121
N2	1.2121		2.4242
N3	1.2121	2.4242

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/cc-pVTZ

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	-147.200729
Energy at 298.15K	-147.200526
HF Energy	-146.663104
Nuclear repulsion energy	47.288924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1359	1267	0.00
2	Σ_u	1804	1683	140.94
3	Π_u	587	548	10.28
3	Π_u	363	338	33.47

	C1	N2	N3
C1		1.2141	1.2141
N2	1.2141		2.4283
N3	1.2141	2.4283

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)