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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	-254.520692
Energy at 298.15K	-254.520108
HF Energy	-254.203870
Nuclear repulsion energy	46.066265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2144	2064
2	Σ	353	340
3	Π	132	127
3	Π	132	127

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.701
N2	0.000	0.000	-1.876
Na3	0.000	0.000	1.576

	C1	N2	Na3
C1		1.1747	2.2769
N2	1.1747		3.4516
Na3	2.2769	3.4516

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

using model chemistry: CCSD(T)/TZVP

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	-254.521708
Energy at 298.15K	-254.521418
HF Energy	-254.206440
Nuclear repulsion energy	51.182126

	hartrees
Energy at 0K	-254.521371
Energy at 298.15K	-254.520650
HF Energy	-254.210736
Nuclear repulsion energy	48.189094

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		1.1834	2.4298
N2	1.1834		2.2608
Na3	2.4298	2.2608

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.479		C1	Na3	N2	28.940
N2	C1	Na3	67.582

	C1	N2	Na3
C1		1.1823	3.3356
N2	1.1823		2.1533
Na3	3.3356	2.1533