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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	-254.486014
Energy at 298.15K	-254.485290
HF Energy	-254.179351
Nuclear repulsion energy	45.804955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2122	2022
2	Σ	356	339
3	Π	91	86
3	Π	91	86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.696
N2	0.000	0.000	-1.885
Na3	0.000	0.000	1.579

	C1	N2	Na3
C1		1.1895	2.2745
N2	1.1895		3.4640
Na3	2.2745	3.4640

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

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

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	-254.493634
Energy at 298.15K	-254.493365
HF Energy	-254.188903
Nuclear repulsion energy	50.977255

	hartrees
Energy at 0K	-254.488354
Energy at 298.15K
HF Energy	-254.188034
Nuclear repulsion energy	48.052973

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		1.2008	2.4295
N2	1.2008		2.2525
Na3	2.4295	2.2525

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.492		C1	Na3	N2	29.410
N2	C1	Na3	67.098

	C1	N2	Na3
C1		1.1997	3.3371
N2	1.1997		2.1374
Na3	3.3371	2.1374