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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	-252.456562
Energy at 298.15K	-252.456200
HF Energy	-252.456562
Nuclear repulsion energy	47.557745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2166	2130	10.10
2	Σ	427	420	40.87
3	Π	179	176	22.98
3	Π	179	176	22.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.633
N2	0.000	0.000	-1.812
Na3	0.000	0.000	1.498

	C1	N2	Na3
C1		1.1789	2.1305
N2	1.1789		3.3094
Na3	2.1305	3.3094

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

using model chemistry: LSDA/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	-252.459853
Energy at 298.15K	-252.459587
HF Energy	-252.459853
Nuclear repulsion energy	52.665115

	hartrees
Energy at 0K	-252.457694
Energy at 298.15K	-252.456952
HF Energy	-252.457694
Nuclear repulsion energy	49.911953

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	-0.142
2	N	-0.401
3	Na	0.544

	x	y	z	Total
	0.000	0.000	9.342	9.342
CHELPG
AIM
ESP

<r²>	60.156
(<r²>)^1/2	7.756