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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	-254.975262
Energy at 298.15K	-254.974729
HF Energy	-254.872750
Nuclear repulsion energy	46.464917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2153	2055	3.76
2	Σ	366	350	59.38
3	Π	143	136	19.73
3	Π	143	136	19.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.689
N2	0.000	0.000	-1.859
Na3	0.000	0.000	1.559

	C1	N2	Na3
C1		1.1695	2.2479
N2	1.1695		3.4174
Na3	2.2479	3.4174

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

using model chemistry: B2PLYP/TZVP

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	-254.975417
Energy at 298.15K	-254.975133
HF Energy	-254.873976
Nuclear repulsion energy	51.585242

	hartrees
Energy at 0K	-254.975412
Energy at 298.15K	-254.974749
HF Energy	-254.876097
Nuclear repulsion energy	48.595766

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	-0.590
2	N	-0.268
3	Na	0.858

	x	y	z	Total
	0.000	0.000	10.899	10.899
CHELPG
AIM
ESP

<r²>	63.772
(<r²>)^1/2	7.986