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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	-146.748003
Energy at 298.15K	-146.747674
HF Energy	-146.748003
Nuclear repulsion energy	46.796448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1235	1122	0.00
2	Σ_u	1449	1317	351.62
3	Π_u	400	364	13.33
3	Π_u	400	364	13.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.227
N3	0.000	0.000	-1.227

	C1	N2	N3
C1		1.2269	1.2269
N2	1.2269		2.4539
N3	1.2269	2.4539

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/6-311G**

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	-146.647536
Energy at 298.15K	-146.647362
HF Energy	-146.647536
Nuclear repulsion energy	47.715408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1415	1286	0.00
2	Σ_u	1519	1380	400.18
3	Π_u	637	578	19.67
3	Π_u	367	334	21.38

Number	Element	Mulliken
1	C	0.366
2	N	-0.183
3	N	-0.183

<r²>	31.925
(<r²>)^1/2	5.650

	C1	N2	N3
C1		1.2033	1.2033
N2	1.2033		2.4066
N3	1.2033	2.4066

Number	Element	Mulliken
1	C	0.411
2	N	-0.205
3	N	-0.205

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/6-311G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)