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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	-147.085662
Energy at 298.15K	-147.085405
HF Energy	-146.718756
Nuclear repulsion energy	46.725821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1326	1249	0.00
2	Σ_u	1155	1089	535.42
3	Π_u	450	424	16.74
3	Π_u	450	424	16.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.229
N3	0.000	0.000	-1.229

	C1	N2	N3
C1		1.2288	1.2288
N2	1.2288		2.4576
N3	1.2288	2.4576

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-31+G**

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	-147.037168
Energy at 298.15K	-147.036859
HF Energy	-146.616504
Nuclear repulsion energy	46.718166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1341	1263	0.00
2	Σ_u	1636	1542	246.94
3	Π_u	504	475	7.03
3	Π_u	326	308	28.68

	C1	N2	N3
C1		1.2290	1.2290
N2	1.2290		2.4580
N3	1.2290	2.4580

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/6-31+G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)