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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	-147.437497
Energy at 298.15K	-147.437227
HF Energy	-147.437497
Nuclear repulsion energy	46.684866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1299	1240	0.00
2	Σ_u	1570	1499	189.33
3	Π_u	430	411	19.02
3	Π_u	430	411	19.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.230
N3	0.000	0.000	-1.230

	C1	N2	N3
C1		1.2299	1.2299
N2	1.2299		2.4597
N3	1.2299	2.4597

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/6-31G**

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	-147.382513
Energy at 298.15K	-147.382234
HF Energy	-147.382513
Nuclear repulsion energy	46.813054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1328	1268	0.00
2	Σ_u	1886	1801	65.56
3	Π_u	538	513	9.03
3	Π_u	330	315	33.86

Number	Element	Mulliken
1	C	0.596
2	N	-0.298
3	N	-0.298

<r²>	31.749
(<r²>)^1/2	5.635

	C1	N2	N3
C1		1.2265	1.2265
N2	1.2265		2.4530
N3	1.2265	2.4530

Number	Element	Mulliken
1	C	0.621
2	N	-0.311
3	N	-0.311

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B1B95/6-31G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)