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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	-147.108519
Energy at 298.15K	-147.108340
HF Energy	-146.728639
Nuclear repulsion energy	46.484012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1319	1275
2	Σ_u	1177	1138
3	Π_u	493	477
3	Π_u	493	477

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		1.2349	1.2349
N2	1.2349		2.4698
N3	1.2349	2.4698

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4/cc-pVDZ

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	-147.073269
Energy at 298.15K	-147.073009
HF Energy	-146.622137
Nuclear repulsion energy	45.987625

	C1	N2	N3
C1		1.2482	1.2482
N2	1.2482		2.4964
N3	1.2482	2.4964

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)