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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	-147.369701
Energy at 298.15K	-147.369469
HF Energy	-147.369701
Nuclear repulsion energy	46.913304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1285	1235	0.00
2	Σ_u	1552	1492	247.88
3	Π_u	448	431	19.24
3	Π_u	448	431	19.24

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		1.2239	1.2239
N2	1.2239		2.4477
N3	1.2239	2.4477

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: PBE1PBE/cc-pVTZ

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	-147.311101
Energy at 298.15K	-147.310853
HF Energy	-147.311101
Nuclear repulsion energy	47.052810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1315	1263	0.00
2	Σ_u	1866	1793	78.07
3	Π_u	576	554	9.73
3	Π_u	330	317	34.01

Number	Element	Mulliken
1	C	0.067
2	N	-0.034
3	N	-0.034

<r²>	31.674
(<r²>)^1/2	5.628

	C1	N2	N3
C1		1.2202	1.2202
N2	1.2202		2.4405
N3	1.2202	2.4405

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/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)