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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	-147.229247
Energy at 298.15K	-147.228982
HF Energy	-146.762811
Nuclear repulsion energy	46.610115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1254	1198	0.00
2	Σ_u	1429	1365	317.84
3	Π_u	433	414	16.62
3	Π_u	433	414	16.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2318	1.2318
N2	1.2318		2.4637
N3	1.2318	2.4637

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/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	-147.174127
Energy at 298.15K	-147.173840
HF Energy	-146.661378
Nuclear repulsion energy	46.778592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1278	1221	0.00
2	Σ_u	1725	1648	177.39
3	Π_u	562	537	8.52
3	Π_u	308	294	30.53

	C1	N2	N3
C1		1.2274	1.2274
N2	1.2274		2.4548
N3	1.2274	2.4548

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)