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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	-254.528158
Energy at 298.15K	-254.527480
HF Energy	-254.168221
Nuclear repulsion energy	46.515960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2066	1942	16.54
2	Σ	374	351	57.09
3	Π	99	93	16.13
3	Π	99	93	16.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.673
N2	0.000	0.000	-1.855
Na3	0.000	0.000	1.547

	C1	N2	Na3
C1		1.1821	2.2195
N2	1.1821		3.4016
Na3	2.2195	3.4016

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-254.535697
Energy at 298.15K	-254.535464
HF Energy	-254.178637
Nuclear repulsion energy	51.909921

	hartrees
Energy at 0K	-254.527315
Energy at 298.15K
HF Energy	-254.176976
Nuclear repulsion energy	48.917352

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		1.1917	2.3495
N2	1.1917		2.2151
Na3	2.3495	2.2151

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.213		C1	Na3	N2	30.084
N2	C1	Na3	68.704

	C1	N2	Na3
C1		1.1870	3.2739
N2	1.1870		2.0868
Na3	3.2739	2.0868