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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A
1	3	no	C*V	¹Σ

	hartrees
Energy at 0K	-254.880457
Energy at 298.15K	-254.879992
HF Energy	-254.880457
Nuclear repulsion energy	46.706168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2194	2097	1.15
2	Σ	383	366	53.70
3	Π	160	153	19.54
3	Π	160	153	19.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.664
N2	0.000	0.000	-1.846
Na3	0.000	0.000	1.537

	C1	N2	Na3
C1		1.1826	2.2008
N2	1.1826		3.3834
Na3	2.2008	3.3834

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

using model chemistry: PBE1PBE/6-31G

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	-254.878184
Energy at 298.15K	-254.877771
HF Energy	-254.878184
Nuclear repulsion energy	51.044351

	hartrees
Energy at 0K	-254.880213
Energy at 298.15K	-254.879594
HF Energy	-254.880213
Nuclear repulsion energy	48.925053

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	-0.227
2	N	-0.417
3	Na	0.643

	x	y	z	Total
	0.000	0.000	10.343	10.343
CHELPG
AIM
ESP

<r²>	62.437
(<r²>)^1/2	7.902