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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	-254.929361
Energy at 298.15K	-254.928757
HF Energy	-254.826616
Nuclear repulsion energy	46.513013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2164	2164	7.00
2	Σ	369	369	53.98
3	Π	122	122	17.03
3	Π	122	122	17.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.677
N2	0.000	0.000	-1.855
Na3	0.000	0.000	1.550

	C1	N2	Na3
C1		1.1784	2.2267
N2	1.1784		3.4050
Na3	2.2267	3.4050

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-254.935072
Energy at 298.15K	-254.934826
HF Energy	-254.833327
Nuclear repulsion energy	51.673607

	hartrees
Energy at 0K	-254.927252
Energy at 298.15K
HF Energy	-254.827829
Nuclear repulsion energy	48.727669

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		1.1897	2.3747
N2	1.1897		2.2285
Na3	2.3747	2.2285

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.949		C1	Na3	N2	29.739
N2	C1	Na3	68.312

	C1	N2	Na3
C1		1.1875	3.2887
N2	1.1875		2.1012
Na3	3.2887	2.1012