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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	-147.187650
Energy at 298.15K	-147.187466
HF Energy	-146.758727
Nuclear repulsion energy	47.230658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1343	1254	0.00
2	Σ_u	1114	1040	518.83
3	Π_u	493	460	19.08
3	Π_u	493	460	19.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.216
N3	0.000	0.000	-1.216

	C1	N2	N3
C1		1.2156	1.2156
N2	1.2156		2.4313
N3	1.2156	2.4313

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/TZVP

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	-147.138842
Energy at 298.15K	-147.138625
HF Energy	-146.657468
Nuclear repulsion energy	47.211943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1360	1269	0.00
2	Σ_u	1763	1646	135.15
3	Π_u	558	521	8.27
3	Π_u	369	345	33.27

	C1	N2	N3
C1		1.2161	1.2161
N2	1.2161		2.4323
N3	1.2161	2.4323

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/TZVP

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)