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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	-255.135671
Energy at 298.15K	-255.135062
HF Energy	-255.135671
Nuclear repulsion energy	46.472583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2206	2115	2.97
2	Σ	362	347	51.75
3	Π	123	118	17.36
3	Π	123	118	17.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.682
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.554

	C1	N2	Na3
C1		1.1757	2.2354
N2	1.1757		3.4111
Na3	2.2354	3.4111

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

using model chemistry: TPSSh/6-31G**

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	-255.140653
Energy at 298.15K	-255.140413
HF Energy	-255.140653
Nuclear repulsion energy	51.686099

	hartrees
Energy at 0K	-255.134164
Energy at 298.15K
HF Energy	-255.134164
Nuclear repulsion energy	48.683761

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	-0.108
2	N	-0.467
3	Na	0.575

	x	y	z	Total
	0.000	0.000	10.262	10.262
CHELPG
AIM
ESP

<r²>	63.284
(<r²>)^1/2	7.955