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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	-254.940272
Energy at 298.15K	-254.939681
HF Energy	-254.940272
Nuclear repulsion energy	46.402020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2228	2142	0.42
2	Σ	366	352	61.08
3	Π	125	120	11.85
3	Π	125	120	11.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.689
N2	0.000	0.000	-1.861
Na3	0.000	0.000	1.560

	C1	N2	Na3
C1		1.1718	2.2496
N2	1.1718		3.4214
Na3	2.2496	3.4214

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

using model chemistry: PBE1PBE/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	-254.943914
Energy at 298.15K	-254.943665
HF Energy	-254.943914
Nuclear repulsion energy	51.681726

	hartrees
Energy at 0K	-254.940832
Energy at 298.15K	-254.940007
HF Energy	-254.940832
Nuclear repulsion energy	48.666687

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	Na3	0.000		C1	Na3	N2	0.000
N2	C1	Na3	180.000

Number	Element	Mulliken
1	C	-0.342
2	N	-0.449
3	Na	0.791

	x	y	z	Total
	0.000	0.000	10.919	10.919
CHELPG
AIM
ESP

	x	y	z
x	3.415	0.000	-0.000
y	0.000	3.415	0.000
z	-0.000	0.000	6.024