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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	-251.835855
Energy at 298.15K	-251.835565
HF Energy	-251.835855
Nuclear repulsion energy	47.746288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2317	2051	16.55
2	Σ	535	474	67.89
3	Π	207	183	11.88
3	Π	207	183	11.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.609
N2	0.000	0.000	-1.803
Na3	0.000	0.000	1.479

	C1	N2	Na3
C1		1.1945	2.0881
N2	1.1945		3.2825
Na3	2.0881	3.2825

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

using model chemistry: B3PW91/STO-3G

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	-251.832131
Energy at 298.15K	-251.832080
HF Energy	-251.832131
Nuclear repulsion energy	53.826405

	hartrees
Energy at 0K	-251.828835
Energy at 298.15K	-251.828362
HF Energy	-251.828835
Nuclear repulsion energy	49.868727

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	-0.346
2	N	-0.363
3	Na	0.709

	x	y	z	Total
	0.000	0.000	9.756	9.756
CHELPG
AIM
ESP

<r²>	57.336
(<r²>)^1/2	7.572