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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	-254.493609
Energy at 298.15K	-254.492985
HF Energy	-254.188459
Nuclear repulsion energy	45.660842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2145	2078	1.09
2	Σ	351	340	63.66
3	Π	120	116	12.66
3	Π	120	116	12.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.706
N2	0.000	0.000	-1.892
Na3	0.000	0.000	1.589

	C1	N2	Na3
C1		1.1857	2.2958
N2	1.1857		3.4815
Na3	2.2958	3.4815

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

using model chemistry: QCISD/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	-254.498101
Energy at 298.15K	-254.497820
HF Energy	-254.195690
Nuclear repulsion energy	50.785554

	hartrees
Energy at 0K	-254.495563
Energy at 298.15K	-254.494779
HF Energy	-254.195406
Nuclear repulsion energy	47.926322

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		1.1960	2.4641
N2	1.1960		2.2602
Na3	2.4641	2.2602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	85.042		C1	Na3	N2	28.917
N2	C1	Na3	66.041

	C1	N2	Na3
C1		1.1939	3.3511
N2	1.1939		2.1572
Na3	3.3511	2.1572