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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	-254.617275
Energy at 298.15K	-254.616639
HF Energy	-254.205073
Nuclear repulsion energy	46.347738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2162	2048	82.71
2	Σ	399	378	73.17
3	Π	103	98	9.30
3	Π	103	98	9.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.863
N2	0.000	0.000	-0.688
Na3	0.000	0.000	1.454

	C1	N2	Na3
C1		1.1751	3.3178
N2	1.1751		2.1427
Na3	3.3178	2.1427

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

using model chemistry: CCSD=FULL/TZVP

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	-254.618121
Energy at 298.15K	-254.617826
HF Energy	-254.207399
Nuclear repulsion energy	51.438301

	hartrees
Energy at 0K	-254.618450
Energy at 298.15K	-254.617814
HF Energy	-254.211615
Nuclear repulsion energy	48.456870

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

	C1	N2	Na3
C1		1.1758	2.4255
N2	1.1758		2.2466
Na3	2.4255	2.2466

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.055		C1	Na3	N2	28.828
N2	C1	Na3	67.117

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