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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	-254.500986
Energy at 298.15K	-254.500415
HF Energy	-254.188602
Nuclear repulsion energy	46.158092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2165	2165	1.52
2	Σ	365	365	62.78
3	Π	131	131	13.09
3	Π	131	131	13.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.686
N2	0.000	0.000	-1.870
Na3	0.000	0.000	1.564

	C1	N2	Na3
C1		1.1837	2.2507
N2	1.1837		3.4344
Na3	2.2507	3.4344

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-254.504931
Energy at 298.15K	-254.504626
HF Energy	-254.195963
Nuclear repulsion energy	51.471591

	hartrees
Energy at 0K	-254.505596
Energy at 298.15K	-254.505103
HF Energy	-254.195590
Nuclear repulsion energy	48.758072

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		1.1932	2.4412
N2	1.1932		2.1979
Na3	2.4412	2.1979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	86.773		C1	Na3	N2	29.210
N2	C1	Na3	64.016

	C1	N2	Na3
C1		1.1915	3.2842
N2	1.1915		2.0927
Na3	3.2842	2.0927