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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	-254.492544
Energy at 298.15K	-254.491920
HF Energy	-254.188633
Nuclear repulsion energy	45.692426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2158	2079	1.43
2	Σ	351	338	63.86
3	Π	120	116	12.79
3	Π	120	116	12.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.706
N2	0.000	0.000	-1.891
Na3	0.000	0.000	1.589

	C1	N2	Na3
C1		1.1846	2.2948
N2	1.1846		3.4794
Na3	2.2948	3.4794

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

using model chemistry: CCSD/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	-254.496940
Energy at 298.15K	-254.496659
HF Energy	-254.195860
Nuclear repulsion energy	50.813802

	hartrees
Energy at 0K	-254.494308
Energy at 298.15K	-254.493523
HF Energy	-254.195613
Nuclear repulsion energy	47.955648

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		1.1946	2.4606
N2	1.1946		2.2619
Na3	2.4606	2.2619

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.812		C1	Na3	N2	28.913
N2	C1	Na3	66.275

	C1	N2	Na3
C1		1.1923	3.3496
N2	1.1923		2.1573
Na3	3.3496	2.1573