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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	-147.237222
Energy at 298.15K	-147.236958
HF Energy	-146.764194
Nuclear repulsion energy	46.620187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1254	1207	0.00
2	Σ_u	1429	1375	329.75
3	Π_u	433	417	16.34
3	Π_u	433	417	16.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.232
N3	0.000	0.000	-1.232

	C1	N2	N3
C1		1.2316	1.2316
N2	1.2316		2.4631
N3	1.2316	2.4631

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/aug-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	-147.182733
Energy at 298.15K	-147.182445
HF Energy	-146.663098
Nuclear repulsion energy	46.783900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1278	1230	0.00
2	Σ_u	1718	1653	175.10
3	Π_u	563	542	7.81
3	Π_u	306	294	29.72

	C1	N2	N3
C1		1.2273	1.2273
N2	1.2273		2.4545
N3	1.2273	2.4545

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)