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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	-146.109789
Energy at 298.15K	-146.109601
HF Energy	-145.895311
Nuclear repulsion energy	46.629811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1281	1215	0.00
2	Σ_u	867	822	319.40
3	Π_u	529	502	15.56
3	Π_u	529	502	15.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.231
N3	0.000	0.000	-1.231

	C1	N2	N3
C1		1.2313	1.2313
N2	1.2313		2.4626
N3	1.2313	2.4626

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/3-21G*

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	-146.070320
Energy at 298.15K	-146.070125
HF Energy	-145.786946
Nuclear repulsion energy	46.282608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1254	1189	0.00
2	Σ_u	1556	1475	127.32
3	Π_u	477	452	41.20
3	Π_u	476	451	2.37

	C1	N2	N3
C1		1.2405	1.2405
N2	1.2405		2.4811
N3	1.2405	2.4811

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/3-21G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)