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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	-252.882487
Energy at 298.15K	-252.882056
HF Energy	-252.654909
Nuclear repulsion energy	46.254445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	1981	1939
2	Σ	391	383
3	Π	168	164
3	Π	168	164

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.665
N2	0.000	0.000	-1.864
Na3	0.000	0.000	1.549

	C1	N2	Na3
C1		1.1987	2.2143
N2	1.1987		3.4130
Na3	2.2143	3.4130

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

using model chemistry: MP4=FULL/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	-252.885546
Energy at 298.15K	-252.885220
HF Energy	-252.658465
Nuclear repulsion energy	50.948310

	hartrees
Energy at 0K	-252.884787
Energy at 298.15K	-252.884072
HF Energy	-252.664576
Nuclear repulsion energy	48.508998

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		1.2167	2.5108
N2	1.2167		2.1712
Na3	2.5108	2.1712

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	91.186		C1	Na3	N2	28.979
N2	C1	Na3	59.835

	C1	N2	Na3
C1		1.2099	3.2954
N2	1.2099		2.0855
Na3	3.2954	2.0855