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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	-255.166897
Energy at 298.15K	-255.166316
HF Energy	-255.166897
Nuclear repulsion energy	46.489069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2193	2113	3.11
2	Σ	365	351	53.69
3	Π	130	125	17.63
3	Π	130	125	17.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.689
N2	0.000	0.000	-1.858
Na3	0.000	0.000	1.558

	C1	N2	Na3
C1		1.1686	2.2473
N2	1.1686		3.4159
Na3	2.2473	3.4159

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

using model chemistry: TPSSh/6-311G*

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	-255.170962
Energy at 298.15K	-255.170717
HF Energy	-255.170962
Nuclear repulsion energy	51.707858

	hartrees
Energy at 0K	-255.167425
Energy at 298.15K	-255.166604
HF Energy	-255.167425
Nuclear repulsion energy	48.703952

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	-0.335
2	N	-0.348
3	Na	0.683

	x	y	z	Total
	0.000	0.000	10.463	10.463
CHELPG
AIM
ESP

	x	y	z
x	2.707	0.000	-0.000
y	0.000	2.707	0.000
z	-0.000	0.000	5.899