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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	-147.109553
Energy at 298.15K	-147.109262
HF Energy	-146.728267
Nuclear repulsion energy	46.103907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1247	1181	0.00
2	Σ_u	1392	1319	300.34
3	Π_u	421	399	14.50
3	Π_u	421	399	14.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.245
N3	0.000	0.000	-1.245

	C1	N2	N3
C1		1.2454	1.2454
N2	1.2454		2.4907
N3	1.2454	2.4907

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/cc-pVDZ

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	-147.050434
Energy at 298.15K	-147.050148
HF Energy	-146.624238
Nuclear repulsion energy	46.325851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1287	1219	0.00
2	Σ_u	1739	1647	166.20
3	Π_u	545	516	7.51
3	Π_u	319	302	27.70

	C1	N2	N3
C1		1.2394	1.2394
N2	1.2394		2.4788
N3	1.2394	2.4788

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)