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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	-253.999625
Energy at 298.15K	-253.999064
HF Energy	-253.999625
Nuclear repulsion energy	47.012391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2197	2176	4.71
2	Σ	379	376	49.85
3	Π	132	130	17.02
3	Π	132	130	17.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.670
N2	0.000	0.000	-1.836
Na3	0.000	0.000	1.534

	C1	N2	Na3
C1		1.1655	2.2036
N2	1.1655		3.3691
Na3	2.2036	3.3691

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

using model chemistry: SVWN/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	-254.004005
Energy at 298.15K	-254.003799
HF Energy	-254.004005
Nuclear repulsion energy	52.467776

	hartrees
Energy at 0K	-253.999127
Energy at 298.15K	-253.998331
HF Energy	-253.999127
Nuclear repulsion energy	49.229485

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	-0.332
2	N	-0.289
3	Na	0.621

	x	y	z	Total
	0.000	0.000	10.052	10.052
CHELPG
AIM
ESP

<r²>	62.168
(<r²>)^1/2	7.885