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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	-253.583624
Energy at 298.15K	-253.583232
HF Energy	-253.583624
Nuclear repulsion energy	46.924710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2105	2093	12.19
2	Σ	402	400	34.85
3	Π	177	176	22.86
3	Π	177	176	22.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.649
N2	0.000	0.000	-1.837
Na3	0.000	0.000	1.523

	C1	N2	Na3
C1		1.1873	2.1724
N2	1.1873		3.3597
Na3	2.1724	3.3597

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

using model chemistry: BLYP/3-21G

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	-253.585073
Energy at 298.15K	-253.584757
HF Energy	-253.585073
Nuclear repulsion energy	51.604111

	hartrees
Energy at 0K	-253.584352
Energy at 298.15K	-253.583603
HF Energy	-253.584352
Nuclear repulsion energy	49.007160

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	-0.131
2	N	-0.398
3	Na	0.529

	x	y	z	Total
	0.000	0.000	9.250	9.250
CHELPG
AIM
ESP

<r²>	61.894
(<r²>)^1/2	7.867