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

	hartrees
Energy at 0K	-254.324582
Energy at 298.15K	-254.324084
HF Energy	-254.115772
Nuclear repulsion energy	45.981251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2133	2047	2.78
2	Σ	371	356	54.16
3	Π	154	148	20.37
3	Π	154	148	20.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.683
N2	0.000	0.000	-1.876
Na3	0.000	0.000	1.567

	C1	N2	Na3
C1		1.1936	2.2494
N2	1.1936		3.4430
Na3	2.2494	3.4430

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

using model chemistry: CCD/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	-254.321204
Energy at 298.15K	-254.320826
HF Energy	-254.116048
Nuclear repulsion energy	50.586192

	hartrees
Energy at 0K	-254.322478
Energy at 298.15K	-254.321866
HF Energy	-254.123943
Nuclear repulsion energy	48.289274

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		1.2048	2.5077
N2	1.2048		2.2375
Na3	2.5077	2.2375

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	88.204		C1	Na3	N2	28.698
N2	C1	Na3	63.099

	C1	N2	Na3
C1		1.2009	3.3172
N2	1.2009		2.1163
Na3	3.3172	2.1163