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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	-254.579115
Energy at 298.15K	-254.578458
HF Energy	-254.211410
Nuclear repulsion energy	46.026125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2131	2021
2	Σ	355	337
3	Π	109	104
3	Π	109	104

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.702
N2	0.000	0.000	-1.877
Na3	0.000	0.000	1.578

	C1	N2	Na3
C1		1.1753	2.2797
N2	1.1753		3.4550
Na3	2.2797	3.4550

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

using model chemistry: QCISD(T)/cc-pVTZ

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	-254.584535
Energy at 298.15K	-254.584284
HF Energy	-254.218788
Nuclear repulsion energy	51.168031

	hartrees
Energy at 0K	-254.579750
Energy at 298.15K
HF Energy	-254.217808
Nuclear repulsion energy	48.219801

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		1.1857	2.4209
N2	1.1857		2.2646
Na3	2.4209	2.2646

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.793		C1	Na3	N2	29.073
N2	C1	Na3	68.134

	C1	N2	Na3
C1		1.1842	3.3319
N2	1.1842		2.1478
Na3	3.3319	2.1478