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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	-147.115350
Energy at 298.15K	-147.115062
HF Energy	-146.728316
Nuclear repulsion energy	46.133049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1249	1249	0.00
2	Σ_u	1398	1398	299.47
3	Π_u	423	423	14.60
3	Π_u	423	423	14.60

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		1.2446	1.2446
N2	1.2446		2.4891
N3	1.2446	2.4891

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD=FULL/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	-147.056238
Energy at 298.15K	-147.055955
HF Energy	-146.624388
Nuclear repulsion energy	46.353747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1289	1289	0.00
2	Σ_u	1744	1744	165.53
3	Π_u	547	547	7.57
3	Π_u	321	321	27.85

	C1	N2	N3
C1		1.2386	1.2386
N2	1.2386		2.4773
N3	1.2386	2.4773

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)