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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	-255.093474
Energy at 298.15K	-255.092947
HF Energy	-255.093474
Nuclear repulsion energy	46.358059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2250	2143	0.00
2	Σ	353	336	64.95
3	Π	149	142	17.26
3	Π	149	142	17.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.694
N2	0.000	0.000	-1.864
Na3	0.000	0.000	1.565

	C1	N2	Na3
C1		1.1693	2.2591
N2	1.1693		3.4284
Na3	2.2591	3.4284

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

using model chemistry: wB97X-D/cc-pVDZ

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	-255.096070
Energy at 298.15K	-255.095708
HF Energy	-255.096070
Nuclear repulsion energy	51.097634

	hartrees
Energy at 0K	-255.095569
Energy at 298.15K	-255.094890
HF Energy	-255.095569
Nuclear repulsion energy	48.502925

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	-0.370
2	N	-0.478
3	Na	0.848

	x	y	z	Total
	0.000	0.000	11.240	11.240
CHELPG
AIM
ESP

<r²>	64.192
(<r²>)^1/2	8.012