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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	-147.451909
Energy at 298.15K	-147.451640
HF Energy	-147.451909
Nuclear repulsion energy	46.571660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1235	1218	0.00
2	Σ_u	1598	1576	167.96
3	Π_u	429	423	18.92
3	Π_u	429	423	18.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.233
N3	0.000	0.000	-1.233

	C1	N2	N3
C1		1.2328	1.2328
N2	1.2328		2.4657
N3	1.2328	2.4657

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B97D3/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	-147.398012
Energy at 298.15K	-147.397710
HF Energy	-147.398012
Nuclear repulsion energy	46.596881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1247	1229	0.00
2	Σ_u	1859	1833	44.00
3	Π_u	547	539	6.90
3	Π_u	305	300	36.21

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

<r²>	31.962
(<r²>)^1/2	5.653

	C1	N2	N3
C1		1.2322	1.2322
N2	1.2322		2.4644
N3	1.2322	2.4644

Number	Element	Mulliken
1	C	0.081
2	N	-0.041
3	N	-0.041

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: B97D3/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)