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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	-253.620041
Energy at 298.15K	-253.619654
HF Energy	-253.620041
Nuclear repulsion energy	46.902477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2151	2084	7.23
2	Σ	400	387	43.88
3	Π	179	174	23.84
3	Π	179	174	23.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.655
N2	0.000	0.000	-1.838
Na3	0.000	0.000	1.527

	C1	N2	Na3
C1		1.1826	2.1827
N2	1.1826		3.3653
Na3	2.1827	3.3653

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

using model chemistry: TPSSh/3-21G

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	-253.621228
Energy at 298.15K	-253.620797
HF Energy	-253.621228
Nuclear repulsion energy	51.277936

	hartrees
Energy at 0K	-253.622032
Energy at 298.15K	-253.621349
HF Energy	-253.622032
Nuclear repulsion energy	49.131061

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	-0.178
2	N	-0.437
3	Na	0.615

	x	y	z	Total
	0.000	0.000	9.893	9.893
CHELPG
AIM
ESP

<r²>	61.872
(<r²>)^1/2	7.866