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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	-147.093941
Energy at 298.15K	-147.093726
HF Energy	-146.718628
Nuclear repulsion energy	46.857214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1339	1248	0.00
2	Σ_u	1149	1071	545.82
3	Π_u	475	442	17.50
3	Π_u	475	442	17.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.225
N3	0.000	0.000	-1.225

	C1	N2	N3
C1		1.2253	1.2253
N2	1.2253		2.4507
N3	1.2253	2.4507

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/6-31+G**

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	-147.045899
Energy at 298.15K	-147.045638
HF Energy	-146.616873
Nuclear repulsion energy	46.824925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1356	1263	0.00
2	Σ_u	1782	1660	130.39
3	Π_u	522	486	7.36
3	Π_u	355	331	30.84

	C1	N2	N3
C1		1.2262	1.2262
N2	1.2262		2.4524
N3	1.2262	2.4524

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)