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

	hartrees
Energy at 0K	-254.961291
Energy at 298.15K
HF Energy	-254.222746
Nuclear repulsion energy	51.880529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2121	2121	23.90
2	A'	382	382	68.26
3	A'	186	186	9.60

Atom	x (Å)	y (Å)
C1	1.088	0.649
N2	0.000	1.092
Na3	-0.593	-1.049

	C1	N2	Na3
C1		1.1745	2.3892
N2	1.1745		2.2220
Na3	2.3892	2.2220

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

using model chemistry: CCSD=FULL/aug-cc-pCVTZ

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	-254.958182
Energy at 298.15K
HF Energy	-254.222661
Nuclear repulsion energy	48.830186

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.306		C1	Na3	N2	29.224
N2	C1	Na3	67.469

	C1	N2	Na3
C1		1.1733	3.2883
N2	1.1733		2.1150
Na3	3.2883	2.1150

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	180.000		C1	Na3	N2	0.000
N2	C1	Na3	0.000