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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	-254.912005
Energy at 298.15K	-254.911402
HF Energy	-254.912005
Nuclear repulsion energy	46.675017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2260	2154	1.92
2	Σ	367	350	54.60
3	Π	123	117	17.23
3	Π	123	117	17.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.679
N2	0.000	0.000	-1.849
Na3	0.000	0.000	1.548

	C1	N2	Na3
C1		1.1700	2.2270
N2	1.1700		3.3969
Na3	2.2270	3.3969

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	-254.917433
Energy at 298.15K	-254.917191
HF Energy	-254.917433
Nuclear repulsion energy	51.884903

	hartrees
Energy at 0K	-254.910392
Energy at 298.15K
HF Energy	-254.910392
Nuclear repulsion energy	48.892342

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	-0.111
2	N	-0.461
3	Na	0.571

	x	y	z	Total
	0.000	0.000	10.323	10.323
CHELPG
AIM
ESP

<r²>	62.827
(<r²>)^1/2	7.926