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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	-146.590406
Energy at 298.15K	-146.590027
HF Energy	-146.590406
Nuclear repulsion energy	46.054928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1233	1208	0.00
2	Σ_u	1643	1610	91.94
3	Π_u	375	368	14.87
3	Π_u	375	368	14.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.247
N3	0.000	0.000	-1.247

	C1	N2	N3
C1		1.2467	1.2467
N2	1.2467		2.4934
N3	1.2467	2.4934

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/6-31G

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	-146.542203
Energy at 298.15K	-146.541816
HF Energy	-146.542203
Nuclear repulsion energy	46.056342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1238	1213	0.00
2	Σ_u	1908	1869	31.19
3	Π_u	423	415	2.07
3	Π_u	322	315	36.15

Number	Element	Mulliken
1	C	0.209
2	N	-0.105
3	N	-0.105

<r²>	32.603
(<r²>)^1/2	5.710

	C1	N2	N3
C1		1.2466	1.2466
N2	1.2466		2.4933
N3	1.2466	2.4933

Number	Element	Mulliken
1	C	0.227
2	N	-0.113
3	N	-0.113

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: LSDA/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)