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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	-254.470034
Energy at 298.15K	-254.469690
HF Energy	-254.169771
Nuclear repulsion energy	46.667189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2289	2133	0.12
2	Σ	376	350	63.77
3	Π	202	188	18.23
3	Π	202	188	18.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
N2	0.000	0.000	-1.850
Na3	0.000	0.000	1.547

	C1	N2	Na3
C1		1.1714	2.2250
N2	1.1714		3.3964
Na3	2.2250	3.3964

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

using model chemistry: MP3=FULL/6-31+G**

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	-254.473180
Energy at 298.15K	-254.472878
HF Energy	-254.175168
Nuclear repulsion energy	51.197817

	hartrees
Energy at 0K	-254.472524
Energy at 298.15K	-254.472021
HF Energy	-254.176754
Nuclear repulsion energy	48.827503

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		1.1823	2.4828
N2	1.1823		2.2226
Na3	2.4828	2.2226

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	88.106		C1	Na3	N2	28.421
N2	C1	Na3	63.473

	C1	N2	Na3
C1		1.1807	3.2843
N2	1.1807		2.1036
Na3	3.2843	2.1036