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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	-254.216094
Energy at 298.15K	-254.215493
HF Energy	-254.216094
Nuclear repulsion energy	46.812511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2425	2214	0.15
2	Σ	365	334	66.01
3	Π	122	111	12.01
3	Π	122	111	12.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.709
N2	0.000	0.000	-1.849
Na3	0.000	0.000	1.563

	C1	N2	Na3
C1		1.1402	2.2714
N2	1.1402		3.4116
Na3	2.2714	3.4116

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

using model chemistry: HF/cc-pCVTZ

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	-254.223153
Energy at 298.15K	-254.222862
HF Energy	-254.223153
Nuclear repulsion energy	51.785470

	hartrees
Energy at 0K	-254.222020
Energy at 298.15K	-254.221231
HF Energy	-254.222020
Nuclear repulsion energy	49.219953

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	-0.313
2	N	-0.287
3	Na	0.600

	x	y	z	Total
	0.000	0.000	11.296	11.296
CHELPG
AIM
ESP

<r²>	63.694
(<r²>)^1/2	7.981