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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	-254.502996
Energy at 298.15K	-254.502255
HF Energy	-254.167823
Nuclear repulsion energy	46.074118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2056	1942	16.77
2	Σ	367	346	57.53
3	Π	83	79	16.01
3	Π	83	79	16.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.688
N2	0.000	0.000	-1.874
Na3	0.000	0.000	1.568

	C1	N2	Na3
C1		1.1854	2.2557
N2	1.1854		3.4411
Na3	2.2557	3.4411

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

using model chemistry: MP2/6-31G(2df,p)

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	-254.510308
Energy at 298.15K	-254.510109
HF Energy	-254.178300
Nuclear repulsion energy	51.443744

	hartrees
Energy at 0K	-254.502470
Energy at 298.15K
HF Energy	-254.176482
Nuclear repulsion energy	48.390738

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		1.1945	2.3692
N2	1.1945		2.2517
Na3	2.3692	2.2517

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	80.540		C1	Na3	N2	29.824
N2	C1	Na3	69.637

	C1	N2	Na3
C1		1.1901	3.3147
N2	1.1901		2.1245
Na3	3.3147	2.1245