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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	-147.222918
Energy at 298.15K	-147.222751
HF Energy	-146.771720
Nuclear repulsion energy	47.479653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1375	1304	0.00
2	Σ_u	910	863	792.83
3	Π_u	528	500	25.77
3	Π_u	528	500	25.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.209
N3	0.000	0.000	-1.209

	C1	N2	N3
C1		1.2093	1.2093
N2	1.2093		2.4185
N3	1.2093	2.4185

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/cc-pVQZ

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	-147.196817
Energy at 298.15K	-147.196607
HF Energy	-146.671720
Nuclear repulsion energy	46.968843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1310	1242	0.00
2	Σ_u	1908	1810	52.42
3	Π_u	565	536	7.03
3	Π_u	373	354	47.98

	C1	N2	N3
C1		1.2224	1.2224
N2	1.2224		2.4448
N3	1.2224	2.4448

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)