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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	-147.180948
Energy at 298.15K	-147.180637
HF Energy	-146.758667
Nuclear repulsion energy	46.429379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1239	1194
2	Σ_u	1426	1374
3	Π_u	410	395
3	Π_u	410	395

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.236
N3	0.000	0.000	-1.236

	C1	N2	N3
C1		1.2363	1.2363
N2	1.2363		2.4727
N3	1.2363	2.4727

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD(T)/TZVP

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	-147.129901
Energy at 298.15K	-147.129581
HF Energy	-146.654334
Nuclear repulsion energy	46.498324

	C1	N2	N3
C1		1.2345	1.2345
N2	1.2345		2.4690
N3	1.2345	2.4690

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD(T)/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)