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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	-255.197823
Energy at 298.15K	-255.197240
HF Energy	-255.197823
Nuclear repulsion energy	46.700244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2215	2143	0.44
2	Σ	368	357	58.82
3	Π	127	123	11.21
3	Π	127	123	11.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.688
N2	0.000	0.000	-1.850
Na3	0.000	0.000	1.553

	C1	N2	Na3
C1		1.1612	2.2410
N2	1.1612		3.4023
Na3	2.2410	3.4023

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-255.201043
Energy at 298.15K	-255.200794
HF Energy	-255.201043
Nuclear repulsion energy	51.871869

	hartrees
Energy at 0K	-255.198349
Energy at 298.15K	-255.197568
HF Energy	-255.198349
Nuclear repulsion energy	48.863111

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	-0.313
2	N	-0.261
3	Na	0.574

	x	y	z	Total
	0.000	0.000	10.776	10.776
CHELPG
AIM
ESP

<r²>	63.486
(<r²>)^1/2	7.968