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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	-254.996478
Energy at 298.15K	-254.995854
HF Energy	-254.879478
Nuclear repulsion energy	46.449120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2147	2060	5.14
2	Σ	363	348	56.68
3	Π	116	112	14.39
3	Π	116	112	14.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.690
N2	0.000	0.000	-1.859
Na3	0.000	0.000	1.560

	C1	N2	Na3
C1		1.1690	2.2504
N2	1.1690		3.4194
Na3	2.2504	3.4194

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

using model chemistry: B2PLYP/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	-255.001042
Energy at 298.15K	-255.000801
HF Energy	-254.885299
Nuclear repulsion energy	51.626280

	hartrees
Energy at 0K	-254.996771
Energy at 298.15K	-254.995851
HF Energy	-254.882742
Nuclear repulsion energy	48.645504

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	-0.305
2	N	-0.140
3	Na	0.446

	x	y	z	Total
	0.000	0.000	10.720	10.720
CHELPG
AIM
ESP

<r²>	63.787
(<r²>)^1/2	7.987