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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A

	hartrees
Energy at 0K	-254.516690
Energy at 298.15K	-254.516111
HF Energy	-254.187540
Nuclear repulsion energy	46.030515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2109	2109
2	Σ	363	363
3	Π	129	129
3	Π	129	129

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.684
N2	0.000	0.000	-1.875
Na3	0.000	0.000	1.566

	C1	N2	Na3
C1		1.1904	2.2508
N2	1.1904		3.4412
Na3	2.2508	3.4412

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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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	-254.520103
Energy at 298.15K	-254.519799
HF Energy	-254.195026
Nuclear repulsion energy	51.368119

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		1.1995	2.4265
N2	1.1995		2.2095
Na3	2.4265	2.2095

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	85.316		C1	Na3	N2	29.517
N2	C1	Na3	65.167