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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-255.202592
Energy at 298.15K	-255.201995
HF Energy	-255.202592
Nuclear repulsion energy	46.767967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2222	2222	2.29
2	Σ	368	368	55.78
3	Π	122	122	12.61
3	Π	122	122	12.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.687
N2	0.000	0.000	-1.847
Na3	0.000	0.000	1.550

	C1	N2	Na3
C1		1.1601	2.2368
N2	1.1601		3.3969
Na3	2.2368	3.3969

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

using model chemistry: B3LYP/cc-pCVTZ

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	-255.203585
Energy at 298.15K	-255.202773
HF Energy	-255.203585
Nuclear repulsion energy	48.981405

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	-0.327
2	N	-0.235
3	Na	0.562

	x	y	z	Total
	0.000	0.000	10.485	10.485
CHELPG
AIM
ESP

<r²>	63.167
(<r²>)^1/2	7.948