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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	-254.556447
Energy at 298.15K	-254.555829
HF Energy	-254.209835
Nuclear repulsion energy	46.033050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2055	1955	11.88
2	Σ	359	342	62.21
3	Π	120	115	16.40
3	Π	120	115	16.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.697
N2	0.000	0.000	-1.872
Na3	0.000	0.000	1.571

	C1	N2	Na3
C1		1.1753	2.2677
N2	1.1753		3.4429
Na3	2.2677	3.4429

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

using model chemistry: MP2/Def2TZVPP

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	-254.559515
Energy at 298.15K	-254.559262
HF Energy	-254.216404
Nuclear repulsion energy	51.247472

	hartrees
Energy at 0K	-254.554769
Energy at 298.15K	-254.553902
HF Energy	-254.216934
Nuclear repulsion energy	48.275745

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		1.1880	2.4398
N2	1.1880		2.2255
Na3	2.4398	2.2255

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	85.537		C1	Na3	N2	29.043
N2	C1	Na3	65.421

	C1	N2	Na3
C1		1.1790	3.3470
N2	1.1790		2.1680
Na3	3.3470	2.1680