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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	-147.222479
Energy at 298.15K	-147.222327
HF Energy	-146.762164
Nuclear repulsion energy	47.479104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1376	1307	0.00
2	Σ_u	951	903	743.40
3	Π_u	530	503	25.72
3	Π_u	530	503	25.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.209
N3	0.000	0.000	-1.209

	C1	N2	N3
C1		1.2093	1.2093
N2	1.2093		2.4186
N3	1.2093	2.4186

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/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	-147.193680
Energy at 298.15K	-147.193486
HF Energy	-146.662308
Nuclear repulsion energy	47.009136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1318	1251	0.00
2	Σ_u	1926	1829	50.52
3	Π_u	571	542	7.17
3	Π_u	383	363	48.37

	C1	N2	N3
C1		1.2214	1.2214
N2	1.2214		2.4427
N3	1.2214	2.4427

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)