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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	-147.452920
Energy at 298.15K	-147.452679
HF Energy	-147.452920
Nuclear repulsion energy	46.648042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1292	1292	0.00
2	Σ_u	1352	1352	384.50
3	Π_u	447	447	16.58
3	Π_u	447	447	16.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.231
N3	0.000	0.000	-1.231

	C1	N2	N3
C1		1.2308	1.2308
N2	1.2308		2.4617
N3	1.2308	2.4617

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/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	-147.399953
Energy at 298.15K	-147.399705
HF Energy	-147.399953
Nuclear repulsion energy	46.817181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1332	1332	0.00
2	Σ_u	1775	1775	124.29
3	Π_u	579	579	8.96
3	Π_u	328	328	26.41

Number	Element	Mulliken
1	C	0.386
2	N	-0.193
3	N	-0.193

<r²>	32.054
(<r²>)^1/2	5.662

	C1	N2	N3
C1		1.2264	1.2264
N2	1.2264		2.4528
N3	1.2264	2.4528

Number	Element	Mulliken
1	C	0.373
2	N	-0.186
3	N	-0.186

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)