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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	-255.115854
Energy at 298.15K
HF Energy	-255.115854
Nuclear repulsion energy	46.513004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2256	2158	1.13
2	Σ	358	342	61.11
3	Π	119	114	17.61
3	Π	119	114	17.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.698
N2	0.000	0.000	-1.858
Na3	0.000	0.000	1.563

	C1	N2	Na3
C1		1.1605	2.2606
N2	1.1605		3.4211
Na3	2.2606	3.4211

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

using model chemistry: wB97X-D/6-311G**

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	-255.121026
Energy at 298.15K	-255.120740
HF Energy	-255.121026
Nuclear repulsion energy	51.514295

	hartrees
Energy at 0K	-255.117947
Energy at 298.15K
HF Energy	-255.117947
Nuclear repulsion energy	48.759985

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	-0.375
2	N	-0.313
3	Na	0.689

	x	y	z	Total
	0.000	0.000	10.860	10.860
CHELPG
AIM
ESP

	x	y	z
x	2.516	0.000	-0.000
y	0.000	2.516	-0.000
z	-0.000	-0.000	4.854