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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	-147.524323
Energy at 298.15K	-147.524053
HF Energy	-147.524323
Nuclear repulsion energy	46.474981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1227	1223	0.00
2	Σ_u	1598	1593	131.98
3	Π_u	428	427	19.01
3	Π_u	428	427	19.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.235
N3	0.000	0.000	-1.235

	C1	N2	N3
C1		1.2354	1.2354
N2	1.2354		2.4708
N3	1.2354	2.4708

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: BLYP/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	-147.477275
Energy at 298.15K	-147.476972
HF Energy	-147.477275
Nuclear repulsion energy	46.493405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1235	1231	0.00
2	Σ_u	1838	1832	37.31
3	Π_u	540	539	6.81
3	Π_u	309	308	36.18

Number	Element	Mulliken
1	C	0.052
2	N	-0.026
3	N	-0.026

<r²>	32.187
(<r²>)^1/2	5.673

	C1	N2	N3
C1		1.2349	1.2349
N2	1.2349		2.4698
N3	1.2349	2.4698

Number	Element	Mulliken
1	C	0.070
2	N	-0.035
3	N	-0.035

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: BLYP/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)