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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	-254.950382
Energy at 298.15K	-254.949807
HF Energy	-254.950382
Nuclear repulsion energy	46.554618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2144	2118	3.64
2	Σ	364	360	52.48
3	Π	131	130	14.40
3	Π	131	130	14.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.687
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.556

	C1	N2	Na3
C1		1.1698	2.2434
N2	1.1698		3.4132
Na3	2.2434	3.4132

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

using model chemistry: PBEPBE/Def2TZVPP

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	-254.952822
Energy at 298.15K	-254.952567
HF Energy	-254.952822
Nuclear repulsion energy	51.773040

	hartrees
Energy at 0K	-254.949075
Energy at 298.15K	-254.948303
HF Energy	-254.949075
Nuclear repulsion energy	48.684644

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	-0.584
2	N	-0.244
3	Na	0.828

	x	y	z	Total
	0.000	0.000	10.290	10.290
CHELPG
AIM
ESP

<r²>	63.479
(<r²>)^1/2	7.967