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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	-15.623601
Energy at 298.15K	-15.622838
HF Energy	-15.343001
Nuclear repulsion energy	10.386607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1994	1893	7.31
2	Σ	333	316	57.33
3	Π	89	85	20.42
3	Π	89	85	20.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.705
N2	0.000	0.000	-1.919
Na3	0.000	0.000	1.606

	C1	N2	Na3
C1		1.2137	2.3109
N2	1.2137		3.5246
Na3	2.3109	3.5246

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

using model chemistry: MP2/CEP-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	-15.628523
Energy at 298.15K	-15.628247
HF Energy	-15.351379
Nuclear repulsion energy	10.687315

	hartrees
Energy at 0K	-15.621267
Energy at 298.15K
HF Energy	-15.351279
Nuclear repulsion energy	10.520967

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		1.2208	2.4224
N2	1.2208		2.3124
Na3	2.4224	2.3124

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	80.114		C1	Na3	N2	29.767
N2	C1	Na3	70.119

	C1	N2	Na3
C1		1.2171	3.4132
N2	1.2171		2.1961
Na3	3.4132	2.1961