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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	-255.138964
Energy at 298.15K	-255.138319
HF Energy	-255.138964
Nuclear repulsion energy	46.531478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2248	2150	0.11
2	Σ	350	334	64.51
3	Π	114	109	12.33
3	Π	114	109	12.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.699
N2	0.000	0.000	-1.857
Na3	0.000	0.000	1.563

	C1	N2	Na3
C1		1.1582	2.2626
N2	1.1582		3.4208
Na3	2.2626	3.4208

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-255.143104
Energy at 298.15K	-255.142822
HF Energy	-255.143104
Nuclear repulsion energy	51.533131

	hartrees
Energy at 0K	-255.140593
Energy at 298.15K	-255.139792
HF Energy	-255.140593
Nuclear repulsion energy	48.737008

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	-0.491
2	N	-0.274
3	Na	0.765

	x	y	z	Total
	0.000	0.000	11.174	11.174
CHELPG
AIM
ESP

	x	y	z
x	3.534	0.000	-0.000
y	0.000	3.534	0.000
z	-0.000	0.000	5.360