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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	-147.052255
Energy at 298.15K	-147.052053
HF Energy	-146.715175
Nuclear repulsion energy	46.936385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1364	1286	0.00
2	Σ_u	982	926	601.25
3	Π_u	501	473	24.22
3	Π_u	501	473	24.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.224
N3	0.000	0.000	-1.224

	C1	N2	N3
C1		1.2235	1.2235
N2	1.2235		2.4470
N3	1.2235	2.4470

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/6-31G*

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	-147.018928
Energy at 298.15K	-147.018693
HF Energy	-146.611998
Nuclear repulsion energy	46.540537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1323	1248	0.00
2	Σ_u	1896	1788	54.22
3	Π_u	520	490	6.74
3	Π_u	387	365	49.52

	C1	N2	N3
C1		1.2337	1.2337
N2	1.2337		2.4673
N3	1.2337	2.4673

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)