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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	-147.234209
Energy at 298.15K	-147.233948
HF Energy	-146.764250
Nuclear repulsion energy	46.683717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1262	1206	0.00
2	Σ_u	1400	1338	355.09
3	Π_u	436	416	16.55
3	Π_u	436	416	16.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2299	1.2299
N2	1.2299		2.4598
N3	1.2299	2.4598

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/aug-cc-pVTZ

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	-147.179428
Energy at 298.15K	-147.179163
HF Energy	-146.663516
Nuclear repulsion energy	46.879740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1296	1239	0.00
2	Σ_u	1736	1660	168.27
3	Π_u	568	543	8.37
3	Π_u	321	307	29.77

	C1	N2	N3
C1		1.2247	1.2247
N2	1.2247		2.4495
N3	1.2247	2.4495

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)