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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	-147.381067
Energy at 298.15K	-147.380797
HF Energy	-147.381067
Nuclear repulsion energy	46.492071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1240	1225	0.00
2	Σ_u	1616	1596	157.81
3	Π_u	430	425	18.79
3	Π_u	430	425	18.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.233
N3	0.000	0.000	-1.233

	C1	N2	N3
C1		1.2330	1.2330
N2	1.2330		2.4660
N3	1.2330	2.4660

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/Def2TZVPP

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	-147.330782
Energy at 298.15K	-147.330474
HF Energy	-147.330782
Nuclear repulsion energy	46.500214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1246	1231	0.00
2	Σ_u	1874	1852	37.41
3	Π_u	546	540	5.91
3	Π_u	302	298	37.12

Number	Element	Mulliken
1	C	0.048
2	N	-0.024
3	N	-0.024

<r²>	32.159
(<r²>)^1/2	5.671

	C1	N2	N3
C1		1.2332	1.2332
N2	1.2332		2.4664
N3	1.2332	2.4664

Number	Element	Mulliken
1	C	0.065
2	N	-0.032
3	N	-0.032

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)