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

	hartrees
Energy at 0K	-254.478282
Energy at 298.15K	-254.477707
HF Energy	-254.160218
Nuclear repulsion energy	46.283265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2163	2099
2	Σ	362	351
3	Π	134	130
3	Π	134	130

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.682
N2	0.000	0.000	-1.865
Na3	0.000	0.000	1.558

	C1	N2	Na3
C1		1.1831	2.2399
N2	1.1831		3.4231
Na3	2.2399	3.4231

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

using model chemistry: CCSD(T)=FULL/6-31G*

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	-254.484650
Energy at 298.15K	-254.484389
HF Energy	-254.167920
Nuclear repulsion energy	51.304381

	hartrees
Energy at 0K	-254.476347
Energy at 298.15K
HF Energy	-254.165157
Nuclear repulsion energy	48.443378

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

	C1	N2	Na3
C1		1.1947	2.3922
N2	1.1947		2.2515
Na3	2.3922	2.2515

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.729		C1	Na3	N2	29.618
N2	C1	Na3	68.653

	C1	N2	Na3
C1		1.1922	3.3090
N2	1.1922		2.1168
Na3	3.3090	2.1168