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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	-254.460914
Energy at 298.15K	-254.460329
HF Energy	-254.169357
Nuclear repulsion energy	46.017774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2212	2085	0.81
2	Σ	354	334	63.55
3	Π	132	125	17.86
3	Π	132	125	17.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.699
N2	0.000	0.000	-1.877
Na3	0.000	0.000	1.576

	C1	N2	Na3
C1		1.1779	2.2753
N2	1.1779		3.4532
Na3	2.2753	3.4532

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

using model chemistry: CCD/6-31+G**

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	-254.465312
Energy at 298.15K	-254.465021
HF Energy	-254.174405
Nuclear repulsion energy	50.959140

	hartrees
Energy at 0K	-254.462307
Energy at 298.15K	-254.461629
HF Energy	-254.176279
Nuclear repulsion energy	48.139360

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		1.1877	2.4643
N2	1.1877		2.2545
Na3	2.4643	2.2545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	85.494		C1	Na3	N2	28.718
N2	C1	Na3	65.788

	C1	N2	Na3
C1		1.1858	3.3379
N2	1.1858		2.1521
Na3	3.3379	2.1521