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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	-254.470868
Energy at 298.15K	-254.470197
HF Energy	-254.158705
Nuclear repulsion energy	45.884377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2053	1960
2	Σ	359	343
3	Π	107	102
3	Π	107	102

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.689
N2	0.000	0.000	-1.881
Na3	0.000	0.000	1.573

	C1	N2	Na3
C1		1.1920	2.2620
N2	1.1920		3.4540
Na3	2.2620	3.4540

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

using model chemistry: MP4/6-31G*

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	-254.478009
Energy at 298.15K	-254.477770
HF Energy	-254.166337
Nuclear repulsion energy	51.045005

	hartrees
Energy at 0K	-254.469195
Energy at 298.15K
HF Energy	-254.163702
Nuclear repulsion energy	48.084794

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		1.2040	2.3928
N2	1.2040		2.2646
Na3	2.3928	2.2646

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.007		C1	Na3	N2	29.802
N2	C1	Na3	69.191

	C1	N2	Na3
C1		1.2014	3.3336
N2	1.2014		2.1322
Na3	3.3336	2.1322