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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	-252.874282
Energy at 298.15K	-252.873850
HF Energy	-252.654293
Nuclear repulsion energy	46.259632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1957	1869	20.26
2	Σ	396	378	45.10
3	Π	166	159	26.12
3	Π	166	159	26.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.662
N2	0.000	0.000	-1.863
Na3	0.000	0.000	1.547

	C1	N2	Na3
C1		1.2018	2.2081
N2	1.2018		3.4099
Na3	2.2081	3.4099

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

using model chemistry: MP2=FULL/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	-252.875001
Energy at 298.15K	-252.874730
HF Energy	-252.657470
Nuclear repulsion energy	51.217948

	hartrees
Energy at 0K	-252.872167
Energy at 298.15K	-252.871406
HF Energy	-252.665269
Nuclear repulsion energy	48.536781

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		1.2155	2.4052
N2	1.2155		2.2130
Na3	2.4052	2.2130

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.703		C1	Na3	N2	30.155
N2	C1	Na3	66.142

	C1	N2	Na3
C1		1.2055	3.2950
N2	1.2055		2.0896
Na3	3.2950	2.0896