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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	-254.607099
Energy at 298.15K	-254.606454
HF Energy	-254.219965
Nuclear repulsion energy	46.122550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2144	2080
2	Σ	357	346
3	Π	113	109
3	Π	113	109

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.702
N2	0.000	0.000	-1.874
Na3	0.000	0.000	1.576

	C1	N2	Na3
C1		1.1713	2.2779
N2	1.1713		3.4492
Na3	2.2779	3.4492

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

using model chemistry: CCSD(T)/cc-pVQZ

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	-254.611710
Energy at 298.15K	-254.611453
HF Energy	-254.226715
Nuclear repulsion energy	51.279382

	hartrees
Energy at 0K	-254.607710
Energy at 298.15K	-254.606756
HF Energy	-254.226124
Nuclear repulsion energy	48.311532

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		1.1810	2.4203
N2	1.1810		2.2604
Na3	2.4203	2.2604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.046		C1	Na3	N2	28.971
N2	C1	Na3	67.983

	C1	N2	Na3
C1		1.1795	3.3271
N2	1.1795		2.1476
Na3	3.3271	2.1476