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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	-253.620638
Energy at 298.15K	-253.620271
HF Energy	-253.620638
Nuclear repulsion energy	47.196172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2195	2118	7.54
2	Σ	410	396	43.86
3	Π	183	176	23.08
3	Π	183	176	23.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.651
N2	0.000	0.000	-1.827
Na3	0.000	0.000	1.517

	C1	N2	Na3
C1		1.1759	2.1679
N2	1.1759		3.3439
Na3	2.1679	3.3439

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

using model chemistry: B3LYP/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	-253.622296
Energy at 298.15K	-253.621911
HF Energy	-253.622296
Nuclear repulsion energy	51.633015

	hartrees
Energy at 0K	-253.622793
Energy at 298.15K	-253.622106
HF Energy	-253.622793
Nuclear repulsion energy	49.383497

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	-0.155
2	N	-0.426
3	Na	0.581

	x	y	z	Total
	0.000	0.000	9.704	9.704
CHELPG
AIM
ESP

<r²>	61.250
(<r²>)^1/2	7.826