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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	CS	¹A
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-255.008448
Energy at 298.15K	-255.007924
HF Energy	-254.872772
Nuclear repulsion energy	46.501022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2155	2056	3.76
2	Σ	367	350	59.48
3	Π	145	139	19.72
3	Π	145	139	19.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.688
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.557

	C1	N2	Na3
C1		1.1692	2.2449
N2	1.1692		3.4142
Na3	2.2449	3.4142

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

using model chemistry: B2PLYP=FULL/TZVP

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	-255.008543
Energy at 298.15K	-255.008259
HF Energy	-254.873981
Nuclear repulsion energy	51.635304

	hartrees
Energy at 0K	-255.008603
Energy at 298.15K	-255.007956
HF Energy	-254.876124
Nuclear repulsion energy	48.631745

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		1.1782	2.3997
N2	1.1782		2.2366
Na3	2.3997	2.2366

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	83.110		C1	Na3	N2	29.173
N2	C1	Na3	67.716

	C1	N2	Na3
C1		1.1772	3.3021
N2	1.1772		2.1249
Na3	3.3021	2.1249