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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	-254.222265
Energy at 298.15K	-254.221668
HF Energy	-254.222265
Nuclear repulsion energy	46.757526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2419	2198	0.72
2	Σ	365	331	66.98
3	Π	124	113	11.33
3	Π	124	113	11.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.711
N2	0.000	0.000	-1.851
Na3	0.000	0.000	1.566

	C1	N2	Na3
C1		1.1401	2.2769
N2	1.1401		3.4170
Na3	2.2769	3.4170

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

using model chemistry: HF/cc-pVQZ

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	-254.228948
Energy at 298.15K	-254.228646
HF Energy	-254.228948
Nuclear repulsion energy	51.710697

	hartrees
Energy at 0K	-254.227896
Energy at 298.15K	-254.227096
HF Energy	-254.227896
Nuclear repulsion energy	49.151271

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	-0.237
2	N	-0.296
3	Na	0.533

	x	y	z	Total
	0.000	0.000	11.460	11.460
CHELPG
AIM
ESP

<r²>	63.944
(<r²>)^1/2	7.996