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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	-144.951326
Energy at 298.15K
HF Energy	-144.855132
Nuclear repulsion energy	44.887424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1212	1057	0.00
2	Σ_u	382i	333i	336.12
3	Π_u	432	377	10.49
3	Π_u	432	377	10.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.279
N3	0.000	0.000	-1.279

	C1	N2	N3
C1		1.2791	1.2791
N2	1.2791		2.5582
N3	1.2791	2.5582

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/STO-3G

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	-144.893709
Energy at 298.15K
HF Energy	-144.714061
Nuclear repulsion energy	44.980779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1313	1145	0.00
2	Σ_u	742i	647i	463.32
3	Π_u	464	405	4.80
3	Π_u	368	321	21.35

	C1	N2	N3
C1		1.2765	1.2765
N2	1.2765		2.5529
N3	1.2765	2.5529

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/STO-3G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)