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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	-255.168499
Energy at 298.15K	-255.167907
HF Energy	-255.168499
Nuclear repulsion energy	46.407413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2127	2120	1.41
2	Σ	360	359	51.03
3	Π	127	126	11.15
3	Π	127	126	11.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.689
N2	0.000	0.000	-1.861
Na3	0.000	0.000	1.560

	C1	N2	Na3
C1		1.1722	2.2483
N2	1.1722		3.4205
Na3	2.2483	3.4205

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

using model chemistry: BLYP/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	-255.170423
Energy at 298.15K	-255.170154
HF Energy	-255.170423
Nuclear repulsion energy	51.505596

	hartrees
Energy at 0K	-255.167652
Energy at 298.15K	-255.166860
HF Energy	-255.167652
Nuclear repulsion energy	48.489110

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	-0.228
2	N	-0.265
3	Na	0.493

	x	y	z	Total
	0.000	0.000	10.495	10.495
CHELPG
AIM
ESP

<r²>	64.188
(<r²>)^1/2	8.012