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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	CS	¹A
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-254.698960
Energy at 298.15K
HF Energy	-254.204476
Nuclear repulsion energy	49.941897

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.733
N2	0.000	0.000	-0.564
Na3	0.000	0.000	1.305

	C1	N2	Na3
C1		1.1689	3.0380
N2	1.1689		1.8691
Na3	3.0380	1.8691

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

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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

Conformer 3 (C*V)

	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	-254.675825
Energy at 298.15K
HF Energy	-254.166149
Nuclear repulsion energy	58.522623

	hartrees
Energy at 0K	-254.715106
Energy at 298.15K
HF Energy	-254.214342
Nuclear repulsion energy	52.310461