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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	-147.160220
Energy at 298.15K	-147.159938
HF Energy	-146.758923
Nuclear repulsion energy	46.635568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1262	1204	0.00
2	Σ_u	1377	1314	308.39
3	Π_u	425	406	15.77
3	Π_u	425	406	15.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.231
N3	0.000	0.000	-1.231

	C1	N2	N3
C1		1.2312	1.2312
N2	1.2312		2.4623
N3	1.2312	2.4623

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/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	-147.101562
Energy at 298.15K	-147.101294
HF Energy	-146.656258
Nuclear repulsion energy	46.869208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1302	1243	0.00
2	Σ_u	1735	1656	155.13
3	Π_u	541	517	7.14
3	Π_u	335	320	31.34

	C1	N2	N3
C1		1.2250	1.2250
N2	1.2250		2.4500
N3	1.2250	2.4500

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)