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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	-254.191132
Energy at 298.15K	-254.190523
HF Energy	-254.191132
Nuclear repulsion energy	46.406628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2410	2194	1.52
2	Σ	361	329	69.21
3	Π	121	110	10.57
3	Π	121	110	10.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.713
N2	0.000	0.000	-1.865
Na3	0.000	0.000	1.575

	C1	N2	Na3
C1		1.1519	2.2878
N2	1.1519		3.4397
Na3	2.2878	3.4397

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

using model chemistry: HF/aug-cc-pVDZ

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	-254.198240
Energy at 298.15K	-254.197913
HF Energy	-254.198240
Nuclear repulsion energy	51.271229

	hartrees
Energy at 0K	-254.197587
Energy at 298.15K	-254.196791
HF Energy	-254.197587
Nuclear repulsion energy	48.827024

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	-0.239
2	N	-0.509
3	Na	0.748

	x	y	z	Total
	0.000	0.000	11.615	11.615
CHELPG
AIM
ESP

<r²>	64.725
(<r²>)^1/2	8.045