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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	-147.265564
Energy at 298.15K	-147.265305
HF Energy	-146.772646
Nuclear repulsion energy	46.810753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1270	1211	0.00
2	Σ_u	1410	1344	353.42
3	Π_u	437	417	17.11
3	Π_u	437	417	17.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.227
N3	0.000	0.000	-1.227

	C1	N2	N3
C1		1.2266	1.2266
N2	1.2266		2.4531
N3	1.2266	2.4531

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/aug-cc-pVQZ

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	-147.211624
Energy at 298.15K	-147.211358
HF Energy	-146.672233
Nuclear repulsion energy	46.999273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1304	1243	0.00
2	Σ_u	1742	1660	169.33
3	Π_u	571	544	8.88
3	Π_u	320	305	30.33

	C1	N2	N3
C1		1.2216	1.2216
N2	1.2216		2.4433
N3	1.2216	2.4433

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)