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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	-254.489222
Energy at 298.15K	-254.488601
HF Energy	-254.188931
Nuclear repulsion energy	45.744376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2177	2100	1.31
2	Σ	353	340	64.75
3	Π	120	116	12.92
3	Π	120	116	12.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.706
N2	0.000	0.000	-1.889
Na3	0.000	0.000	1.587

	C1	N2	Na3
C1		1.1825	2.2936
N2	1.1825		3.4761
Na3	2.2936	3.4761

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

using model chemistry: CCD/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	-254.493547
Energy at 298.15K	-254.493268
HF Energy	-254.196130
Nuclear repulsion energy	50.867127

	hartrees
Energy at 0K	-254.490979
Energy at 298.15K	-254.490198
HF Energy	-254.195889
Nuclear repulsion energy	48.010247

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		1.1924	2.4579
N2	1.1924		2.2614
Na3	2.4579	2.2614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	84.738		C1	Na3	N2	28.887
N2	C1	Na3	66.375

	C1	N2	Na3
C1		1.1901	3.3463
N2	1.1901		2.1562
Na3	3.3463	2.1562