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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	-147.114514
Energy at 298.15K	-147.114339
HF Energy	-146.728644
Nuclear repulsion energy	46.511266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	1321	1275
2	Σ_u	1184	1142
3	Π_u	495	478
3	Π_u	495	478

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.234
N3	0.000	0.000	-1.234

	C1	N2	N3
C1		1.2342	1.2342
N2	1.2342		2.4683
N3	1.2342	2.4683

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4=FULL/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	-147.079239
Energy at 298.15K	-147.078981
HF Energy	-146.622336
Nuclear repulsion energy	46.016345

	C1	N2	N3
C1		1.2474	1.2474
N2	1.2474		2.4949
N3	1.2474	2.4949

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)