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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A

	hartrees
Energy at 0K	-254.578081
Energy at 298.15K
HF Energy	-254.211622
Nuclear repulsion energy	46.053969

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.702
N2	0.000	0.000	-1.876
Na3	0.000	0.000	1.577

	C1	N2	Na3
C1		1.1739	2.2792
N2	1.1739		3.4531
Na3	2.2792	3.4531

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

All results from a given calculation for NaCN (Sodium Cyanide)

using model chemistry: QCISD(TQ)/cc-pVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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	-254.583327
Energy at 298.15K	-254.583077
HF Energy	-254.219007
Nuclear repulsion energy	51.206046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2063	2063
2	A'	373	373
3	A'	186	186

	C1	N2	Na3
C1		1.1839	2.4167
N2	1.1839		2.2665
Na3	2.4167	2.2665