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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	-255.066860
Energy at 298.15K	-255.066242
HF Energy	-255.066860
Nuclear repulsion energy	46.819409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2286	2172	0.82
2	Σ	365	347	55.79
3	Π	119	114	16.90
3	Π	119	113	16.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
N2	0.000	0.000	-1.844
Na3	0.000	0.000	1.543

	C1	N2	Na3
C1		1.1662	2.2204
N2	1.1662		3.3866
Na3	2.2204	3.3866

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

using model chemistry: M06-2X/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	-255.073804
Energy at 298.15K	-255.073617
HF Energy	-255.073804
Nuclear repulsion energy	52.085828

	hartrees
Energy at 0K	-255.066246
Energy at 298.15K
HF Energy	-255.066246
Nuclear repulsion energy	49.053092

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	-0.101
2	N	-0.464
3	Na	0.565

	x	y	z	Total
	0.000	0.000	10.433	10.433
CHELPG
AIM
ESP

	x	y	z
x	2.500	0.000	-0.001
y	0.000	2.500	0.000
z	-0.001	0.000	4.964