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

	hartrees
Energy at 0K	-254.973775
Energy at 298.15K	-254.973152
HF Energy	-254.213676
Nuclear repulsion energy	46.427816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2143	2143
2	Σ	363	363
3	Π	116	116
3	Π	116	116

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.688
N2	0.000	0.000	-1.860
Na3	0.000	0.000	1.559

	C1	N2	Na3
C1		1.1716	2.2472
N2	1.1716		3.4188
Na3	2.2472	3.4188

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

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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	-254.978987
Energy at 298.15K	-254.978750
HF Energy	-254.220713
Nuclear repulsion energy	51.699869

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		1.1822	2.3828
N2	1.1822		2.2332
Na3	2.3828	2.2332

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.307		C1	Na3	N2	29.449
N2	C1	Na3	68.244