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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	-147.474604
Energy at 298.15K	-147.474376
HF Energy	-147.474604
Nuclear repulsion energy	46.973449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1303	1233	0.00
2	Σ_u	1335	1263	336.55
3	Π_u	456	431	18.36
3	Π_u	456	431	18.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.222
N3	0.000	0.000	-1.222

	C1	N2	N3
C1		1.2223	1.2223
N2	1.2223		2.4446
N3	1.2223	2.4446

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/TZVP

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	-147.421551
Energy at 298.15K	-147.421331
HF Energy	-147.421551
Nuclear repulsion energy	47.151448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1344	1271	0.00
2	Σ_u	1773	1678	109.56
3	Π_u	572	541	9.52
3	Π_u	359	339	30.79

Number	Element	Mulliken
1	C	0.137
2	N	-0.068
3	N	-0.068

<r²>	31.784
(<r²>)^1/2	5.638

	C1	N2	N3
C1		1.2177	1.2177
N2	1.2177		2.4354
N3	1.2177	2.4354

Number	Element	Mulliken
1	C	0.164
2	N	-0.082
3	N	-0.082

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)