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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	-146.762934
Energy at 298.15K	-146.762606
HF Energy	-146.762934
Nuclear repulsion energy	46.859379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1236	1125	0.00
2	Σ_u	1427	1299	400.28
3	Π_u	400	364	13.36
3	Π_u	400	364	13.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.225
N3	0.000	0.000	-1.225

	C1	N2	N3
C1		1.2253	1.2253
N2	1.2253		2.4506
N3	1.2253	2.4506

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/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	-146.663615
Energy at 298.15K	-146.663433
HF Energy	-146.663615
Nuclear repulsion energy	47.753112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1409	1282	0.00
2	Σ_u	1509	1374	434.01
3	Π_u	642	584	20.53
3	Π_u	357	325	20.93

Number	Element	Mulliken
1	C	0.081
2	N	-0.040
3	N	-0.040

<r²>	31.827
(<r²>)^1/2	5.642

	C1	N2	N3
C1		1.2023	1.2023
N2	1.2023		2.4047
N3	1.2023	2.4047

Number	Element	Mulliken
1	C	0.099
2	N	-0.049
3	N	-0.049

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: HF/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)