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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	-144.951905
Energy at 298.15K
HF Energy	-144.855116
Nuclear repulsion energy	44.893788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1213	1078	0.00
2	Σ_u	384i	341i	336.23
3	Π_u	433	385	10.50
3	Π_u	433	385	10.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.279
N3	0.000	0.000	-1.279

	C1	N2	N3
C1		1.2789	1.2789
N2	1.2789		2.5578
N3	1.2789	2.5578

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/STO-3G

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	-144.894469
Energy at 298.15K
HF Energy	-144.714079
Nuclear repulsion energy	44.983988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1314	1168	0.00
2	Σ_u	740i	658i	462.90
3	Π_u	464	413	4.79
3	Π_u	368	327	21.35

	C1	N2	N3
C1		1.2764	1.2764
N2	1.2764		2.5527
N3	1.2764	2.5527

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: MP2=FULL/STO-3G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)