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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	-147.367267
Energy at 298.15K	-147.367025
HF Energy	-147.367267
Nuclear repulsion energy	46.916336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1289	1237	0.00
2	Σ_u	1548	1486	224.31
3	Π_u	443	426	18.89
3	Π_u	443	426	18.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.224
N3	0.000	0.000	-1.224

	C1	N2	N3
C1		1.2238	1.2238
N2	1.2238		2.4476
N3	1.2238	2.4476

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/TZVP

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	-147.308393
Energy at 298.15K	-147.308149
HF Energy	-147.308393
Nuclear repulsion energy	47.062038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1321	1268	0.00
2	Σ_u	1871	1796	64.99
3	Π_u	562	539	8.45
3	Π_u	343	329	34.97

Number	Element	Mulliken
1	C	0.055
2	N	-0.027
3	N	-0.027

<r²>	31.781
(<r²>)^1/2	5.637

	C1	N2	N3
C1		1.2200	1.2200
N2	1.2200		2.4400
N3	1.2200	2.4400

Number	Element	Mulliken
1	C	0.086
2	N	-0.043
3	N	-0.043

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)