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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	-254.511043
Energy at 298.15K	-254.510402
HF Energy	-254.186007
Nuclear repulsion energy	45.399969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2053	2006
2	Σ	359	351
3	Π	107	104
3	Π	107	104

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.703
N2	0.000	0.000	-1.902
Na3	0.000	0.000	1.594

	C1	N2	Na3
C1		1.1994	2.2961
N2	1.1994		3.4955
Na3	2.2961	3.4955

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

using model chemistry: MP4/aug-cc-pVDZ

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	-254.514962
Energy at 298.15K	-254.514681
HF Energy	-254.193354
Nuclear repulsion energy	50.527503

	hartrees
Energy at 0K	-254.512006
Energy at 298.15K	-254.511207
HF Energy	-254.193386
Nuclear repulsion energy	47.630576

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

	C1	N2	Na3
C1		1.2096	2.4531
N2	1.2096		2.2747
Na3	2.4531	2.2747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.529		C1	Na3	N2	29.339
N2	C1	Na3	67.132

	C1	N2	Na3
C1		1.2067	3.3687
N2	1.2067		2.1619
Na3	3.3687	2.1619