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

	hartrees
Energy at 0K	-254.344902
Energy at 298.15K	-254.344390
HF Energy	-254.124143
Nuclear repulsion energy	45.254618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1860	1796	11.34
2	Σ	362	349	53.21
3	Π	154	148	22.79
3	Π	154	148	22.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.676
N2	0.000	0.000	-1.905
Na3	0.000	0.000	1.581

	C1	N2	Na3
C1		1.2286	2.2570
N2	1.2286		3.4856
Na3	2.2570	3.4856

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

using model chemistry: MP2/SDD

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	-254.339091
Energy at 298.15K	-254.338700
HF Energy	-254.122070
Nuclear repulsion energy	49.956197

	hartrees
Energy at 0K	-254.341407
Energy at 298.15K	-254.340822
HF Energy	-254.135579
Nuclear repulsion energy	47.580586

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		1.2380	2.4587
N2	1.2380		2.2893
Na3	2.4587	2.2893

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.618		C1	Na3	N2	29.957
N2	C1	Na3	67.425

	C1	N2	Na3
C1		1.2297	3.3613
N2	1.2297		2.1316
Na3	3.3613	2.1316