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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	-255.069673
Energy at 298.15K	-255.069046
HF Energy	-255.069673
Nuclear repulsion energy	46.151644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2143	2112	4.49
2	Σ	351	346	49.76
3	Π	120	118	17.09
3	Π	120	118	17.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.699
N2	0.000	0.000	-1.872
Na3	0.000	0.000	1.572

	C1	N2	Na3
C1		1.1732	2.2712
N2	1.1732		3.4444
Na3	2.2712	3.4444

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

using model chemistry: B97D3/6-311G**

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	-255.073908
Energy at 298.15K	-255.073613
HF Energy	-255.073908
Nuclear repulsion energy	51.174172

	hartrees
Energy at 0K	-255.070434
Energy at 298.15K	-255.069545
HF Energy	-255.070434
Nuclear repulsion energy	48.327955

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	-0.342
2	N	-0.309
3	Na	0.651

	x	y	z	Total
	0.000	0.000	10.393	10.393
CHELPG
AIM
ESP

<r²>	64.608
(<r²>)^1/2	8.038