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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	-146.104939
Energy at 298.15K	-146.104751
HF Energy	-145.895320
Nuclear repulsion energy	46.622382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1281	1218	0.00
2	Σ_u	867	825	319.63
3	Π_u	530	504	15.54
3	Π_u	530	504	15.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2315	1.2315
N2	1.2315		2.4630
N3	1.2315	2.4630

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/3-21G*

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	-146.065313
Energy at 298.15K	-146.065120
HF Energy	-145.786921
Nuclear repulsion energy	46.277467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1254	1193	0.00
2	Σ_u	1556	1480	127.75
3	Π_u	478	455	41.20
3	Π_u	477	453	2.37

	C1	N2	N3
C1		1.2407	1.2407
N2	1.2407		2.4814
N3	1.2407	2.4814

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)