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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	-146.861982
Energy at 298.15K	-146.861587
HF Energy	-146.651614
Nuclear repulsion energy	46.168007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1250	1169	0.00
2	Σ_u	1189	1112	288.19
3	Π_u	378	353	13.20
3	Π_u	378	353	13.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.244
N3	0.000	0.000	-1.244

	C1	N2	N3
C1		1.2436	1.2436
N2	1.2436		2.4873
N3	1.2436	2.4873

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CID/6-31G

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	-146.799926
Energy at 298.15K	-146.799501
HF Energy	-146.542179
Nuclear repulsion energy	46.366560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1310	1225	0.00
2	Σ_u	1414	1322	257.99
3	Π_u	382	358	4.78
3	Π_u	328	306	28.11

	C1	N2	N3
C1		1.2383	1.2383
N2	1.2383		2.4766
N3	1.2383	2.4766

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CID/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)