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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	-254.927294
Energy at 298.15K	-254.926698
HF Energy	-254.927294
Nuclear repulsion energy	46.144027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2126	2113	1.55
2	Σ	362	360	53.29
3	Π	125	124	11.98
3	Π	125	124	11.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.686
N2	0.000	0.000	-1.871
Na3	0.000	0.000	1.565

	C1	N2	Na3
C1		1.1843	2.2509
N2	1.1843		3.4352
Na3	2.2509	3.4352

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

using model chemistry: PBEPBEultrafine/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	-254.929296
Energy at 298.15K	-254.929038
HF Energy	-254.929296
Nuclear repulsion energy	51.415678

	hartrees
Energy at 0K	-254.926108
Energy at 298.15K	-254.925343
HF Energy	-254.926108
Nuclear repulsion energy	48.320490

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	-0.408
2	N	-0.400
3	Na	0.808

	x	y	z	Total
	0.000	0.000	10.582	10.582
CHELPG
AIM
ESP

<r²>	64.517
(<r²>)^1/2	8.032