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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	-146.866167
Energy at 298.15K	-146.865913
HF Energy	-146.670789
Nuclear repulsion energy	45.863638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1240	1194	0.00
2	Σ_u	778	749	435.16
3	Π_u	508	489	15.87
3	Π_u	508	489	15.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.252
N3	0.000	0.000	-1.252

	C1	N2	N3
C1		1.2519	1.2519
N2	1.2519		2.5038
N3	1.2519	2.5038

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/LANL2DZ

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	-146.831610
Energy at 298.15K	-146.831371
HF Energy	-146.556303
Nuclear repulsion energy	45.448453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1221	1176	0.00
2	Σ_u	1371	1320	150.06
3	Π_u	508	489	1.35
3	Π_u	412	397	45.52

	C1	N2	N3
C1		1.2633	1.2633
N2	1.2633		2.5266
N3	1.2633	2.5266

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2/LANL2DZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)