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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	-147.480417
Energy at 298.15K	-147.480125
HF Energy	-147.480417
Nuclear repulsion energy	46.062100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1220	1222	0.00
2	Σ_u	1603	1605	113.55
3	Π_u	418	419	15.47
3	Π_u	418	419	15.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.246
N3	0.000	0.000	-1.246

	C1	N2	N3
C1		1.2465	1.2465
N2	1.2465		2.4930
N3	1.2465	2.4930

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: BLYP/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	-147.431977
Energy at 298.15K	-147.431658
HF Energy	-147.431977
Nuclear repulsion energy	46.078232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1229	1231	0.00
2	Σ_u	1846	1849	36.26
3	Π_u	522	523	5.01
3	Π_u	307	308	30.81

Number	Element	Mulliken
1	C	0.084
2	N	-0.042
3	N	-0.042

<r²>	32.312
(<r²>)^1/2	5.684

	C1	N2	N3
C1		1.2460	1.2460
N2	1.2460		2.4921
N3	1.2460	2.4921

Number	Element	Mulliken
1	C	0.098
2	N	-0.049
3	N	-0.049

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: BLYP/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)