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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	-253.625107
Energy at 298.15K	-253.624703
HF Energy	-253.625107
Nuclear repulsion energy	46.957342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2153	2079	8.06
2	Σ	408	394	44.93
3	Π	172	166	22.61
3	Π	172	166	22.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.653
N2	0.000	0.000	-1.836
Na3	0.000	0.000	1.525

	C1	N2	Na3
C1		1.1824	2.1781
N2	1.1824		3.3605
Na3	2.1781	3.3605

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

using model chemistry: TPSSh/3-21G*

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	-253.628684
Energy at 298.15K	-253.628371
HF Energy	-253.628684
Nuclear repulsion energy	51.650817

	hartrees
Energy at 0K	-253.627787
Energy at 298.15K	-253.626999
HF Energy	-253.627787
Nuclear repulsion energy	49.352844

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	-0.147
2	N	-0.451
3	Na	0.598

	x	y	z	Total
	0.000	0.000	9.825	9.825
CHELPG
AIM
ESP

<r²>	61.724
(<r²>)^1/2	7.856