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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	-254.642048
Energy at 298.15K	-254.641588
HF Energy	-254.211860
Nuclear repulsion energy	47.108458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2062	1999
2	Σ	418	405
3	Π	149	144
3	Π	149	144

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.652
N2	0.000	0.000	-1.830
Na3	0.000	0.000	1.520

	C1	N2	Na3
C1		1.1777	2.1724
N2	1.1777		3.3502
Na3	2.1724	3.3502

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

using model chemistry: MP4=FULL/aug-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	-254.643307
Energy at 298.15K	-254.643053
HF Energy	-254.219119
Nuclear repulsion energy	52.190315

	hartrees
Energy at 0K	-254.642099
Energy at 298.15K
HF Energy	-254.218889
Nuclear repulsion energy	49.468209

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		1.1872	2.3369
N2	1.1872		2.1992
Na3	2.3369	2.1992

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	81.357		C1	Na3	N2	30.149
N2	C1	Na3	68.495

	C1	N2	Na3
C1		1.1847	3.2323
N2	1.1847		2.0475
Na3	3.2323	2.0475