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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	3	no	C*V	¹Σ

	hartrees
Energy at 0K	-255.175918
Energy at 298.15K	-255.175307
HF Energy	-255.175918
Nuclear repulsion energy	46.464941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2133	2133	4.58
2	Σ	360	360	47.67
3	Π	120	120	12.57
3	Π	120	120	12.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.687
N2	0.000	0.000	-1.858
Na3	0.000	0.000	1.558

	C1	N2	Na3
C1		1.1711	2.2448
N2	1.1711		3.4159
Na3	2.2448	3.4159

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

using model chemistry: BLYP/cc-pCVTZ

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	-255.175725
Energy at 298.15K	-255.174910
HF Energy	-255.175725
Nuclear repulsion energy	48.597737

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	-0.313
2	N	-0.219
3	Na	0.532

	x	y	z	Total
	0.000	0.000	10.158	10.158
CHELPG
AIM
ESP

	x	y	z
x	3.451	-0.000	0.001
y	-0.000	3.450	0.000
z	0.001	0.000	7.293