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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	-254.429818
Energy at 298.15K	-254.429187
HF Energy	-254.162122
Nuclear repulsion energy	46.337416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2293	2118	1.28
2	Σ	364	336	59.31
3	Π	117	108	17.31
3	Π	117	108	17.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.695
N2	0.000	0.000	-1.864
Na3	0.000	0.000	1.566

	C1	N2	Na3
C1		1.1692	2.2608
N2	1.1692		3.4300
Na3	2.2608	3.4300

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

using model chemistry: CID/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	-254.436774
Energy at 298.15K	-254.436523
HF Energy	-254.169712
Nuclear repulsion energy	51.464050

	hartrees
Energy at 0K	-254.429636
Energy at 298.15K
HF Energy	-254.166530
Nuclear repulsion energy	48.592997

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		1.1808	2.4152
N2	1.1808		2.2411
Na3	2.4152	2.2411

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.665		C1	Na3	N2	29.074
N2	C1	Na3	67.261

	C1	N2	Na3
C1		1.1790	3.3043
N2	1.1790		2.1253
Na3	3.3043	2.1253