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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A
1	3	no	C*V	¹Σ

	hartrees
Energy at 0K	-251.181096
Energy at 298.15K	-251.180833
HF Energy	-250.974176
Nuclear repulsion energy	47.369306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2007	1784	42.73
2	Σ	563	500	70.02
3	Π	211	187	14.06
3	Π	211	187	14.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.593
N2	0.000	0.000	-1.817
Na3	0.000	0.000	1.480

	C1	N2	Na3
C1		1.2238	2.0730
N2	1.2238		3.2967
Na3	2.0730	3.2967

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

using model chemistry: MP2=FULL/STO-3G

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	-251.172024
Energy at 298.15K	-251.172011
HF Energy	-250.976388
Nuclear repulsion energy	53.669122

	hartrees
Energy at 0K	-251.166504
Energy at 298.15K	-251.166082
HF Energy	-250.978298
Nuclear repulsion energy	49.617731

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		1.2391	2.1472
N2	1.2391		2.0931
Na3	2.1472	2.0931

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	75.418		C1	Na3	N2	33.952
N2	C1	Na3	70.630

	C1	N2	Na3
C1		1.2198	3.2068
N2	1.2198		1.9870
Na3	3.2068	1.9870