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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	-254.608201
Energy at 298.15K	-254.607664
HF Energy	-254.205666
Nuclear repulsion energy	46.478500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2295	2143	0.60
2	Σ	360	336	64.06
3	Π	143	134	20.74
3	Π	143	134	20.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.700
N2	0.000	0.000	-1.860
Na3	0.000	0.000	1.565

	C1	N2	Na3
C1		1.1599	2.2650
N2	1.1599		3.4249
Na3	2.2650	3.4249

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

using model chemistry: MP3=FULL/TZVP

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	-254.609164
Energy at 298.15K	-254.608873
HF Energy	-254.208067
Nuclear repulsion energy	51.605534

	hartrees
Energy at 0K	-254.609582
Energy at 298.15K	-254.608950
HF Energy	-254.212192
Nuclear repulsion energy	48.628650

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		1.1687	2.4232
N2	1.1687		2.2418
Na3	2.4232	2.2418

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.310		C1	Na3	N2	28.680
N2	C1	Na3	67.011

	C1	N2	Na3
C1		1.1683	3.3077
N2	1.1683		2.1393
Na3	3.3077	2.1393