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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	CS	¹A
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-252.851303
Energy at 298.15K	-252.850895
HF Energy	-252.658030
Nuclear repulsion energy	46.605770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2203	2073	3.81
2	Σ	395	372	49.23
3	Π	174	163	24.16
3	Π	174	163	24.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.673
N2	0.000	0.000	-1.851
Na3	0.000	0.000	1.545

	C1	N2	Na3
C1		1.1784	2.2179
N2	1.1784		3.3963
Na3	2.2179	3.3963

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

using model chemistry: CISD/3-21G

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	-252.853076
Energy at 298.15K	-252.852676
HF Energy	-252.663258
Nuclear repulsion energy	50.828088

	hartrees
Energy at 0K	-252.853712
Energy at 298.15K	-252.853036
HF Energy	-252.667553
Nuclear repulsion energy	48.949147

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		1.1925	2.6720
N2	1.1925		2.1313
Na3	2.6720	2.1313

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	103.369		C1	Na3	N2	25.734
N2	C1	Na3	50.898

	C1	N2	Na3
C1		1.1877	3.2710
N2	1.1877		2.0832
Na3	3.2710	2.0832