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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	-254.617810
Energy at 298.15K	-254.617137
HF Energy	-254.212092
Nuclear repulsion energy	46.135862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2156	2066
2	Σ	324	311
3	Π	115	110
3	Π	115	110

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.702
N2	0.000	0.000	-1.873
Na3	0.000	0.000	1.575

	C1	N2	Na3
C1		1.1706	2.2775
N2	1.1706		3.4481
Na3	2.2775	3.4481

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

using model chemistry: CCSD(T)=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	-254.623517
Energy at 298.15K	-254.623284
HF Energy	-254.219321
Nuclear repulsion energy	51.397606

	hartrees
Energy at 0K	-254.617453
Energy at 298.15K
HF Energy	-254.218465
Nuclear repulsion energy	48.585552

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		1.1814	2.4066
N2	1.1814		2.2542
Na3	2.4066	2.2542

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	82.605		C1	Na3	N2	29.131
N2	C1	Na3	68.264

	C1	N2	Na3
C1		1.1794	3.3045
N2	1.1794		2.1251
Na3	3.3045	2.1251