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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	-254.498069
Energy at 298.15K	-254.497506
HF Energy	-254.205592
Nuclear repulsion energy	46.389269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2291	2142	0.60
2	Σ	359	335	63.83
3	Π	136	127	20.73
3	Π	136	127	20.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.703
N2	0.000	0.000	-1.864
Na3	0.000	0.000	1.569

	C1	N2	Na3
C1		1.1608	2.2720
N2	1.1608		3.4328
Na3	2.2720	3.4328

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

using model chemistry: MP3/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	-254.499178
Energy at 298.15K	-254.498888
HF Energy	-254.208039
Nuclear repulsion energy	51.467182

	hartrees
Energy at 0K	-254.499355
Energy at 298.15K	-254.498668
HF Energy	-254.212096
Nuclear repulsion energy	48.533970

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		1.1695	2.4338
N2	1.1695		2.2495
Na3	2.4338	2.2495

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.495		C1	Na3	N2	28.575
N2	C1	Na3	66.929

	C1	N2	Na3
C1		1.1692	3.3150
N2	1.1692		2.1457
Na3	3.3150	2.1457