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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	-147.137784
Energy at 298.15K	-147.137583
HF Energy	-146.758868
Nuclear repulsion energy	47.122468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1331	1262	0.00
2	Σ_u	1126	1068	510.08
3	Π_u	482	457	18.45
3	Π_u	482	457	18.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.218
N3	0.000	0.000	-1.218

	C1	N2	N3
C1		1.2184	1.2184
N2	1.2184		2.4369
N3	1.2184	2.4369

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/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	-147.088715
Energy at 298.15K	-147.088484
HF Energy	-146.657197
Nuclear repulsion energy	47.119849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1345	1275	0.00
2	Σ_u	1627	1542	244.01
3	Π_u	553	524	7.89
3	Π_u	362	343	31.36

	C1	N2	N3
C1		1.2185	1.2185
N2	1.2185		2.4370
N3	1.2185	2.4370

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)