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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	-25.111947
Energy at 298.15K	-25.111751
HF Energy	-24.794386
Nuclear repulsion energy	22.408336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1334	1266	0.00
2	Σ_u	1007	956	653.88
3	Π_u	504	478	19.26
3	Π_u	504	478	19.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.240
N3	0.000	0.000	-1.240

	C1	N2	N3
C1		1.2398	1.2398
N2	1.2398		2.4796
N3	1.2398	2.4796

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/CEP-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	-25.078779
Energy at 298.15K	-25.078551
HF Energy	-24.689246
Nuclear repulsion energy	22.226669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1298	1232	0.00
2	Σ_u	1871	1776	44.55
3	Π_u	535	508	3.28
3	Π_u	386	367	44.62

	C1	N2	N3
C1		1.2499	1.2499
N2	1.2499		2.4999
N3	1.2499	2.4999

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/CEP-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)