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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	CS	¹A
1	3	yes	C*V	¹Σ

	hartrees
Energy at 0K	-254.978099
Energy at 298.15K	-254.977586
HF Energy	-254.978099
Nuclear repulsion energy	46.703809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2248	2158	0.80
2	Σ	367	352	59.24
3	Π	149	143	19.64
3	Π	149	143	19.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.688
N2	0.000	0.000	-1.850
Na3	0.000	0.000	1.552

	C1	N2	Na3
C1		1.1612	2.2409
N2	1.1612		3.4020
Na3	2.2409	3.4020

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

using model chemistry: HSEh1PBE/TZVP

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	-254.978316
Energy at 298.15K	-254.978034
HF Energy	-254.978316
Nuclear repulsion energy	51.803402

	hartrees
Energy at 0K	-254.978604
Energy at 298.15K	-254.977962
HF Energy	-254.978604
Nuclear repulsion energy	48.860949

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	-0.587
2	N	-0.279
3	Na	0.866

	x	y	z	Total
	0.000	0.000	10.836	10.836
CHELPG
AIM
ESP

<r²>	63.253
(<r²>)^1/2	7.953