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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	-254.622953
Energy at 298.15K	-254.622276
HF Energy	-254.210793
Nuclear repulsion energy	45.986298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2048	1972
2	Σ	324	312
3	Π	113	109
3	Π	113	109

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.699
N2	0.000	0.000	-1.879
Na3	0.000	0.000	1.577

	C1	N2	Na3
C1		1.1791	2.2763
N2	1.1791		3.4554
Na3	2.2763	3.4554

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

using model chemistry: MP4=FULL/cc-pVTZ

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	-254.628438
Energy at 298.15K	-254.628209
HF Energy	-254.218063
Nuclear repulsion energy	51.255280

	hartrees
Energy at 0K	-254.622037
Energy at 298.15K
HF Energy	-254.217466
Nuclear repulsion energy	48.423480

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		1.1899	2.3994
N2	1.1899		2.2606
Na3	2.3994	2.2606

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.779		C1	Na3	N2	29.394
N2	C1	Na3	68.826

	C1	N2	Na3
C1		1.1873	3.3133
N2	1.1873		2.1260
Na3	3.3133	2.1260