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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	CS	¹A
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-255.123199
Energy at 298.15K	-255.122740
HF Energy	-255.123199
Nuclear repulsion energy	46.409492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2115	2034	0.47
2	Σ	377	362	53.30
3	Π	165	159	20.69
3	Π	165	159	20.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.663
N2	0.000	0.000	-1.858
Na3	0.000	0.000	1.544

	C1	N2	Na3
C1		1.1950	2.2061
N2	1.1950		3.4012
Na3	2.2061	3.4012

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

using model chemistry: B3LYP/SDD

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	-255.124279
Energy at 298.15K	-255.123975
HF Energy	-255.124279
Nuclear repulsion energy	48.645275

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	-0.546
2	N	-0.172
3	Na	0.718

	x	y	z	Total
	0.000	0.000	10.478	10.478
CHELPG
AIM
ESP

	x	y	z
x	2.608	0.000	-0.000
y	0.000	2.608	0.000
z	-0.000	0.000	5.801