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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	-254.559450
Energy at 298.15K	-254.558805
HF Energy	-254.212501
Nuclear repulsion energy	46.194154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2201	2072	2.48
2	Σ	357	336	60.11
3	Π	112	106	15.26
3	Π	112	106	15.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.704
N2	0.000	0.000	-1.871
Na3	0.000	0.000	1.574

	C1	N2	Na3
C1		1.1675	2.2781
N2	1.1675		3.4456
Na3	2.2781	3.4456

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

using model chemistry: CCSD/cc-pVTZ

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	-254.564946
Energy at 298.15K	-254.564693
HF Energy	-254.219821
Nuclear repulsion energy	51.321887

	hartrees
Energy at 0K	-254.560608
Energy at 298.15K
HF Energy	-254.218722
Nuclear repulsion energy	48.411652

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		1.1777	2.4244
N2	1.1777		2.2582
Na3	2.4244	2.2582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.431		C1	Na3	N2	28.854
N2	C1	Na3	67.715

	C1	N2	Na3
C1		1.1764	3.3208
N2	1.1764		2.1444
Na3	3.3208	2.1444