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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	-146.659343
Energy at 298.15K	-146.659062
HF Energy	-146.659343
Nuclear repulsion energy	46.519642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1267	1253	0.00
2	Σ_u	1722	1702	131.04
3	Π_u	420	415	19.77
3	Π_u	420	415	19.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.234
N3	0.000	0.000	-1.234

	C1	N2	N3
C1		1.2342	1.2342
N2	1.2342		2.4685
N3	1.2342	2.4685

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/aug-cc-pVDZ

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	-146.613550
Energy at 298.15K	-146.613217
HF Energy	-146.613550
Nuclear repulsion energy	46.507299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1272	1257	0.00
2	Σ_u	1954	1932	31.01
3	Π_u	542	536	5.75
3	Π_u	279	276	37.92

Number	Element	Mulliken
1	C	0.297
2	N	-0.149
3	N	-0.149

<r²>	32.228
(<r²>)^1/2	5.677

	C1	N2	N3
C1		1.2346	1.2346
N2	1.2346		2.4691
N3	1.2346	2.4691

Number	Element	Mulliken
1	C	0.268
2	N	-0.134
3	N	-0.134

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)