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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	-254.903813
Energy at 298.15K	-254.903091
HF Energy	-254.903813
Nuclear repulsion energy	46.492803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2145	2123	6.58
2	Σ	367	363	45.05
3	Π	89	88	13.92
3	Π	89	88	13.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.677
N2	0.000	0.000	-1.856
Na3	0.000	0.000	1.550

	C1	N2	Na3
C1		1.1790	2.2274
N2	1.1790		3.4064
Na3	2.2274	3.4064

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-254.910688
Energy at 298.15K	-254.910488
HF Energy	-254.910688
Nuclear repulsion energy	51.868174

	hartrees
Energy at 0K	-254.904327
Energy at 298.15K
HF Energy	-254.904327
Nuclear repulsion energy	48.703261

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	-0.135
2	N	-0.283
3	Na	0.418

	x	y	z	Total
	0.000	0.000	9.764	9.764
CHELPG
AIM
ESP

<r²>	63.191
(<r²>)^1/2	7.949