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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	-255.095427
Energy at 298.15K	-255.094734
HF Energy	-255.095427
Nuclear repulsion energy	46.767117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2248	2146	3.12
2	Σ	372	355	54.84
3	Π	95	91	13.65
3	Π	95	91	13.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.681
N2	0.000	0.000	-1.846
Na3	0.000	0.000	1.546

	C1	N2	Na3
C1		1.1652	2.2272
N2	1.1652		3.3924
Na3	2.2272	3.3924

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-255.103173
Energy at 298.15K	-255.102965
HF Energy	-255.103173
Nuclear repulsion energy	52.096447

	hartrees
Energy at 0K	-255.097591
Energy at 298.15K
HF Energy	-255.097591
Nuclear repulsion energy	49.059342

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	-0.174
2	N	-0.287
3	Na	0.461

	x	y	z	Total
	0.000	0.000	10.274	10.274
CHELPG
AIM
ESP

<r²>	62.653
(<r²>)^1/2	7.915