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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	-254.921138
Energy at 298.15K	-254.920648
HF Energy	-254.921138
Nuclear repulsion energy	46.551356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2243	2143	0.12
2	Σ	367	351	61.58
3	Π	157	150	17.27
3	Π	157	150	17.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.683
N2	0.000	0.000	-1.855
Na3	0.000	0.000	1.553

	C1	N2	Na3
C1		1.1713	2.2362
N2	1.1713		3.4075
Na3	2.2362	3.4075

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

using model chemistry: PBE1PBE/6-31+G**

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	-254.923068
Energy at 298.15K	-254.922769
HF Energy	-254.923068
Nuclear repulsion energy	51.588198

	hartrees
Energy at 0K	-254.921512
Energy at 298.15K	-254.920841
HF Energy	-254.921512
Nuclear repulsion energy	48.680137

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	-0.398
2	N	-0.465
3	Na	0.863

	x	y	z	Total
	0.000	0.000	10.888	10.888
CHELPG
AIM
ESP

	x	y	z
x	2.819	0.000	-0.000
y	0.000	2.819	0.000
z	-0.000	0.000	5.991