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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	-147.504901
Energy at 298.15K	-147.504612
HF Energy	-147.504901
Nuclear repulsion energy	46.399647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1262	1215	0.00
2	Σ_u	1556	1498	215.39
3	Π_u	420	405	15.47
3	Π_u	420	405	15.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.237
N3	0.000	0.000	-1.237

	C1	N2	N3
C1		1.2374	1.2374
N2	1.2374		2.4748
N3	1.2374	2.4748

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/6-31+G**

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	-147.448263
Energy at 298.15K	-147.447961
HF Energy	-147.448263
Nuclear repulsion energy	46.485653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1284	1236	0.00
2	Σ_u	1864	1794	46.79
3	Π_u	531	511	5.46
3	Π_u	317	305	31.56

	C1	N2	N3
C1		1.2351	1.2351
N2	1.2351		2.4703
N3	1.2351	2.4703

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: TPSSh/6-31+G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)