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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	-254.916030
Energy at 298.15K	-254.915333
HF Energy	-254.916030
Nuclear repulsion energy	46.301125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2144	2131	4.39
2	Σ	360	358	44.06
3	Π	97	96	19.80
3	Π	97	96	19.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.680
N2	0.000	0.000	-1.864
Na3	0.000	0.000	1.557

	C1	N2	Na3
C1		1.1839	2.2366
N2	1.1839		3.4205
Na3	2.2366	3.4205

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

using model chemistry: PBEPBE/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	-254.921889
Energy at 298.15K	-254.921638
HF Energy	-254.921889
Nuclear repulsion energy	51.486737

	hartrees
Energy at 0K	-254.916628
Energy at 298.15K
HF Energy	-254.916628
Nuclear repulsion energy	48.392335

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

Number	Element	Mulliken
1	C	-0.382
2	N	-0.197
3	Na	0.578

	x	y	z	Total
	0.000	0.000	9.862	9.862
CHELPG
AIM
ESP

<r²>	63.633
(<r²>)^1/2	7.977