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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	-254.721880
Energy at 298.15K	-254.721542
HF Energy	-254.203200
Nuclear repulsion energy	49.811924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2204	2111
2	Σ	711	681
3	Π	128	123
3	Π	128	123

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.556
N2	0.000	0.000	-1.728
Na3	0.000	0.000	1.402

	C1	N2	Na3
C1		1.1722	1.9580
N2	1.1722		3.1302
Na3	1.9580	3.1302

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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	-254.717975
Energy at 298.15K	-254.718013
HF Energy	-254.209222
Nuclear repulsion energy	55.759602

	hartrees
Energy at 0K	-254.736984
Energy at 298.15K	-254.737430
HF Energy	-254.213689
Nuclear repulsion energy	52.179330

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		1.1713	1.9725
N2	1.1713		2.1361
Na3	1.9725	2.1361

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	65.886		C1	Na3	N2	32.820
N2	C1	Na3	81.294

	C1	N2	Na3
C1		1.1758	3.0447
N2	1.1758		1.8688
Na3	3.0447	1.8688