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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	-252.847937
Energy at 298.15K	-252.847536
HF Energy	-252.658215
Nuclear repulsion energy	46.647933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2218	2066	4.67
2	Σ	396	369	49.74
3	Π	176	164	24.78
3	Π	176	164	24.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.673
N2	0.000	0.000	-1.850
Na3	0.000	0.000	1.544

	C1	N2	Na3
C1		1.1767	2.2170
N2	1.1767		3.3937
Na3	2.2170	3.3937

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

using model chemistry: CID/3-21G

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	-252.849041
Energy at 298.15K	-252.848649
HF Energy	-252.663162
Nuclear repulsion energy	51.005736

	hartrees
Energy at 0K	-252.849635
Energy at 298.15K	-252.848966
HF Energy	-252.667758
Nuclear repulsion energy	48.995647

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		1.1904	2.6313
N2	1.1904		2.1377
Na3	2.6313	2.1377

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	100.613		C1	Na3	N2	26.401
N2	C1	Na3	52.987

	C1	N2	Na3
C1		1.1854	3.2685
N2	1.1854		2.0831
Na3	3.2685	2.0831