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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	-146.123912
Energy at 298.15K	-146.123736
HF Energy	-145.895462
Nuclear repulsion energy	46.471889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1259	1204	0.00
2	Σ_u	1098	1050	258.70
3	Π_u	508	486	13.42
3	Π_u	508	486	13.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.235
N3	0.000	0.000	-1.235

	C1	N2	N3
C1		1.2355	1.2355
N2	1.2355		2.4710
N3	1.2355	2.4710

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/3-21G*

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	-146.069818
Energy at 298.15K	-146.069609
HF Energy	-145.787882
Nuclear repulsion energy	46.490387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1280	1225	0.00
2	Σ_u	1381	1321	265.15
3	Π_u	483	462	4.33
3	Π_u	458	438	27.18

	C1	N2	N3
C1		1.2350	1.2350
N2	1.2350		2.4700
N3	1.2350	2.4700

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CCD/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)