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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	-146.876416
Energy at 298.15K	-146.875989
HF Energy	-146.651679
Nuclear repulsion energy	45.952041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1231	1154	0.00
2	Σ_u	1304	1223	237.14
3	Π_u	359	336	12.77
3	Π_u	359	336	12.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
N2	0.000	0.000	1.249
N3	0.000	0.000	-1.249

	C1	N2	N3
C1		1.2495	1.2495
N2	1.2495		2.4989
N3	1.2495	2.4989

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CISD/6-31G

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	-146.809272
Energy at 298.15K	-146.808840
HF Energy	-146.541557
Nuclear repulsion energy	46.203000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	1285	1205	0.00
2	Σ_u	1578	1480	180.12
3	Π_u	383	359	4.72
3	Π_u	317	298	27.66

	C1	N2	N3
C1		1.2427	1.2427
N2	1.2427		2.4854
N3	1.2427	2.4854

All results from a given calculation for NCN (Cyanoimidogen)

using model chemistry: CISD/6-31G

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 1 (³Σ_g)

State 2 (¹Σ_g)