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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	-252.868095
Energy at 298.15K	-252.867648
HF Energy	-252.662005
Nuclear repulsion energy	46.564916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2155	2062	8.82
2	Σ	397	380	48.71
3	Π	162	155	25.15
3	Π	162	155	25.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.669
N2	0.000	0.000	-1.852
Na3	0.000	0.000	1.544

	C1	N2	Na3
C1		1.1831	2.2132
N2	1.1831		3.3962
Na3	2.2132	3.3962

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

using model chemistry: CCD/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	-252.872834
Energy at 298.15K	-252.872578
HF Energy	-252.669012
Nuclear repulsion energy	51.542101

	hartrees
Energy at 0K	-252.869231
Energy at 298.15K
HF Energy	-252.672370
Nuclear repulsion energy	49.036572

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		1.1977	2.4934
N2	1.1977		2.1471
Na3	2.4934	2.1471

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	91.924		C1	Na3	N2	28.690
N2	C1	Na3	59.385

	C1	N2	Na3
C1		1.1917	3.2622
N2	1.1917		2.0705
Na3	3.2622	2.0705