CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-258.08	1.13	kJ mol^-1	webbook
Hfg(0K)		1.13	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.448		4	5			1992Kuchitsu(II/21)
rCO	1.415		3	4			1992Kuchitsu(II/21)	from outside
rCC	1.532		1	2			1992Kuchitsu(II/21)	average
rCH	1.115		1	8			1992Kuchitsu(II/21)	average
aCOC	118.9		3	4	5		1992Kuchitsu(II/21)
aCCC	111.1		1	2	6		1992Kuchitsu(II/21)	average
aHCH	108.2		8	1	9		1992Kuchitsu(II/21)	C at end
aHCH	109.7		7	3	13		1992Kuchitsu(II/21)	by O

Bond Type	Count
H-C	12
C-C	3
C-O	2

Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	O4
C3	H7
C3	H13
C3	H14
O4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True							C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	O4
C3	H7
C3	H13
C3	H14
O4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16

squib	reference	DOI
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	O4
C3	H7
C3	H13
C3	H14
O4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16

Experimental data for C5H12O (Butane, 1-methoxy-)

Experimental data for C₅H₁₂O (Butane, 1-methoxy-)

Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	O4
C3	H7
C3	H13
C3	H14
O4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16