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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	-147.463232
Energy at 298.15K	-147.462991
HF Energy	-147.463232
Nuclear repulsion energy	46.830526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1279	1231	0.00
2	Σ_u	1565	1507	206.78
3	Π_u	446	430	19.77
3	Π_u	446	430	19.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.226
N3	0.000	0.000	-1.226

	C1	N2	N3
C1		1.2260	1.2260
N2	1.2260		2.4521
N3	1.2260	2.4521

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/6-311G*

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	-147.406869
Energy at 298.15K	-147.406616
HF Energy	-147.406869
Nuclear repulsion energy	46.946115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1305	1257	0.00
2	Σ_u	1876	1806	64.70
3	Π_u	568	547	9.17
3	Π_u	335	322	35.95

Number	Element	Mulliken
1	C	0.349
2	N	-0.174
3	N	-0.174

<r²>	31.749
(<r²>)^1/2	5.635

	C1	N2	N3
C1		1.2230	1.2230
N2	1.2230		2.4460
N3	1.2230	2.4460

Number	Element	Mulliken
1	C	0.369
2	N	-0.185
3	N	-0.185

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B3PW91/6-311G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)