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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	-255.165142
Energy at 298.15K	-255.164519
HF Energy	-255.165142
Nuclear repulsion energy	46.400776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2134	2128	3.55
2	Σ	355	354	46.53
3	Π	120	119	13.23
3	Π	120	119	13.23

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		1.1719	2.2496
N2	1.1719		3.4214
Na3	2.2496	3.4214

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

using model chemistry: BLYP/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	-255.168492
Energy at 298.15K	-255.168229
HF Energy	-255.168492
Nuclear repulsion energy	51.448649

	hartrees
Energy at 0K	-255.164913
Energy at 298.15K	-255.164078
HF Energy	-255.164913
Nuclear repulsion energy	48.494986

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	-0.252
2	N	-0.149
3	Na	0.401

	x	y	z	Total
	0.000	0.000	10.223	10.223
CHELPG
AIM
ESP

	x	y	z
x	3.462	0.001	0.000
y	0.001	3.463	-0.000
z	0.000	-0.000	7.351