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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	-147.450494
Energy at 298.15K	-147.450226
HF Energy	-147.450494
Nuclear repulsion energy	46.601869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1238	1222	0.00
2	Σ_u	1602	1581	176.96
3	Π_u	430	424	18.20
3	Π_u	430	424	18.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2320	1.2320
N2	1.2320		2.4641
N3	1.2320	2.4641

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-147.397040
Energy at 298.15K	-147.396734
HF Energy	-147.397040
Nuclear repulsion energy	46.621029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1249	1233	0.00
2	Σ_u	1858	1834	41.22
3	Π_u	548	541	5.82
3	Π_u	301	297	35.41

Number	Element	Mulliken
1	C	1.271
2	N	-0.636
3	N	-0.636

<r²>	32.050
(<r²>)^1/2	5.661

	C1	N2	N3
C1		1.2315	1.2315
N2	1.2315		2.4631
N3	1.2315	2.4631

Number	Element	Mulliken
1	C	1.269
2	N	-0.634
3	N	-0.634

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)