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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	-254.491952
Energy at 298.15K	-254.491592
HF Energy	-254.167969
Nuclear repulsion energy	46.389899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2142	2142
2	Σ	371	371
3	Π	198	198
3	Π	198	198

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.674
N2	0.000	0.000	-1.860
Na3	0.000	0.000	1.551

	C1	N2	Na3
C1		1.1854	2.2256
N2	1.1854		3.4110
Na3	2.2256	3.4110

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

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

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	-254.494640
Energy at 298.15K	-254.494335
HF Energy	-254.173422
Nuclear repulsion energy	50.952441

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		1.1962	2.4723
N2	1.1962		2.2337
Na3	2.4723	2.2337

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	86.695		C1	Na3	N2	28.884
N2	C1	Na3	64.421