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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	-146.121205
Energy at 298.15K	-146.121014
HF Energy	-145.895520
Nuclear repulsion energy	46.294322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1230	1158	0.00
2	Σ_u	1261	1187	212.08
3	Π_u	487	458	12.53
3	Π_u	487	458	12.53

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		1.2402	1.2402
N2	1.2402		2.4805
N3	1.2402	2.4805

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CISD/3-21G

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	-146.054232
Energy at 298.15K	-146.054047
HF Energy	-145.788115
Nuclear repulsion energy	46.550237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1283	1208	0.00
2	Σ_u	1582	1489	176.31
3	Π_u	502	472	5.45
3	Π_u	457	430	26.41

	C1	N2	N3
C1		1.2334	1.2334
N2	1.2334		2.4668
N3	1.2334	2.4668

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CISD/3-21G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)