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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	-254.455698
Energy at 298.15K	-254.455049
HF Energy	-254.160846
Nuclear repulsion energy	46.107185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2197	2068	2.46
2	Σ	360	339	55.97
3	Π	112	106	17.48
3	Π	112	106	17.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.693
N2	0.000	0.000	-1.873
Na3	0.000	0.000	1.570

	C1	N2	Na3
C1		1.1796	2.2635
N2	1.1796		3.4430
Na3	2.2635	3.4430

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

using model chemistry: QCISD/6-31G**

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	-254.462620
Energy at 298.15K	-254.462375
HF Energy	-254.168511
Nuclear repulsion energy	51.258796

	hartrees
Energy at 0K	-254.454810
Energy at 298.15K
HF Energy	-254.165490
Nuclear repulsion energy	48.341316

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		1.1910	2.4077
N2	1.1910		2.2521
Na3	2.4077	2.2521

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.572		C1	Na3	N2	29.375
N2	C1	Na3	68.052

	C1	N2	Na3
C1		1.1891	3.3193
N2	1.1891		2.1301
Na3	3.3193	2.1301