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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	-15.743880
Energy at 298.15K	-15.743162
HF Energy	-15.743880
Nuclear repulsion energy	10.552804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2180	2106	0.00
2	Σ	335	323	57.68
3	Π	101	98	18.66
3	Π	101	98	18.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.708
N2	0.000	0.000	-1.900
Na3	0.000	0.000	1.595

	C1	N2	Na3
C1		1.1923	2.3025
N2	1.1923		3.4948
Na3	2.3025	3.4948

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

using model chemistry: B3LYP/CEP-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	-15.750271
Energy at 298.15K	-15.749970
HF Energy	-15.750271
Nuclear repulsion energy	10.833298

	hartrees
Energy at 0K	-15.746176
Energy at 298.15K
HF Energy	-15.746176
Nuclear repulsion energy	10.649702

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	-0.713
2	N	0.168
3	Na	0.545

	x	y	z	Total
	0.000	0.000	11.050	11.050
CHELPG
AIM
ESP

<r²>	30.703
(<r²>)^1/2	5.541