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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	-147.150105
Energy at 298.15K	-147.149950
HF Energy	-146.726220
Nuclear repulsion energy	47.078897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1340	1269	0.00
2	Σ_u	1195	1132	524.98
3	Π_u	508	481	21.98
3	Π_u	508	481	21.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.220
N3	0.000	0.000	-1.220

	C1	N2	N3
C1		1.2196	1.2196
N2	1.2196		2.4391
N3	1.2196	2.4391

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-31G(2df,p)

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	-147.104559
Energy at 298.15K	-147.104360
HF Energy	-146.625631
Nuclear repulsion energy	47.024023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1344	1273	0.00
2	Σ_u	1685	1596	249.12
3	Π_u	592	560	12.15
3	Π_u	370	351	32.28

	C1	N2	N3
C1		1.2210	1.2210
N2	1.2210		2.4420
N3	1.2210	2.4420

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)