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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	-147.444644
Energy at 298.15K	-147.444409
HF Energy	-147.444644
Nuclear repulsion energy	46.633259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1298	1298	0.00
2	Σ_u	1371	1371	319.85
3	Π_u	451	451	15.79
3	Π_u	451	451	15.79

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		1.2312	1.2312
N2	1.2312		2.4624
N3	1.2312	2.4624

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: M06-2X/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	-147.391003
Energy at 298.15K	-147.390765
HF Energy	-147.391003
Nuclear repulsion energy	46.806104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1339	1339	0.00
2	Σ_u	1792	1792	118.27
3	Π_u	572	572	8.88
3	Π_u	342	342	26.11

Number	Element	Mulliken
1	C	0.127
2	N	-0.064
3	N	-0.064

<r²>	31.819
(<r²>)^1/2	5.641

	C1	N2	N3
C1		1.2267	1.2267
N2	1.2267		2.4533
N3	1.2267	2.4533

Number	Element	Mulliken
1	C	0.151
2	N	-0.075
3	N	-0.075

All results from a given calculation for NCN (Cyanoimidogen)

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

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)