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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	-255.139945
Energy at 298.15K	-255.139330
HF Energy	-255.139945
Nuclear repulsion energy	46.672724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2234	2146	3.14
2	Σ	367	352	52.42
3	Π	121	116	16.23
3	Π	121	116	16.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.678
N2	0.000	0.000	-1.849
Na3	0.000	0.000	1.547

	C1	N2	Na3
C1		1.1714	2.2246
N2	1.1714		3.3959
Na3	2.2246	3.3959

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

using model chemistry: B3LYP/6-31G*

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	-255.145628
Energy at 298.15K	-255.145372
HF Energy	-255.145628
Nuclear repulsion energy	51.828232

	hartrees
Energy at 0K	-255.138698
Energy at 298.15K
HF Energy	-255.138698
Nuclear repulsion energy	48.868551

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	-0.081
2	N	-0.459
3	Na	0.540

	x	y	z	Total
	0.000	0.000	10.153	10.153
CHELPG
AIM
ESP

<r²>	62.862
(<r²>)^1/2	7.929