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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	-254.521337
Energy at 298.15K	-254.520753
HF Energy	-254.203772
Nuclear repulsion energy	46.051890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2138	2059
2	Σ	353	340
3	Π	132	127
3	Π	132	127

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.701
N2	0.000	0.000	-1.876
Na3	0.000	0.000	1.576

	C1	N2	Na3
C1		1.1754	2.2771
N2	1.1754		3.4524
Na3	2.2771	3.4524

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

using model chemistry: QCISD(T)/TZVP

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	-254.522386
Energy at 298.15K	-254.522096
HF Energy	-254.206344
Nuclear repulsion energy	51.172903

	hartrees
Energy at 0K	-254.522080
Energy at 298.15K	-254.521359
HF Energy	-254.210634
Nuclear repulsion energy	48.174734

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		1.1841	2.4306
N2	1.1841		2.2598
Na3	2.4306	2.2598

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.549		C1	Na3	N2	28.953
N2	C1	Na3	67.497

	C1	N2	Na3
C1		1.1831	3.3363
N2	1.1831		2.1532
Na3	3.3363	2.1532