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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	-254.925963
Energy at 298.15K	-254.925327
HF Energy	-254.826592
Nuclear repulsion energy	46.424349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2162	2162	6.97
2	Σ	367	367	53.98
3	Π	114	114	16.94
3	Π	114	114	16.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.680
N2	0.000	0.000	-1.859
Na3	0.000	0.000	1.554

	C1	N2	Na3
C1		1.1787	2.2344
N2	1.1787		3.4131
Na3	2.2344	3.4131

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

using model chemistry: B2PLYP/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	-254.931892
Energy at 298.15K	-254.931657
HF Energy	-254.833292
Nuclear repulsion energy	51.661988

	hartrees
Energy at 0K	-254.923969
Energy at 298.15K
HF Energy	-254.827793
Nuclear repulsion energy	48.655552

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	-0.105
2	N	-0.432
3	Na	0.537

	x	y	z	Total
	0.000	0.000	10.336	10.336
CHELPG
AIM
ESP

<r²>	63.358
(<r²>)^1/2	7.960