CCCBDB listing of experimental data page 2

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Bond Type	Count
C-C	4
H-C	12
C-O	2
C=O	1

Atom 1	Atom 2
C1	C2
C1	H9
C1	H10
C1	H11
C2	C3
C2	C4
C2	C5
C3	O6
C3	O7
C4	H12
C4	H13
C4	H14
C5	H15
C5	H16
C5	H17
O6	C8
C8	H18
C8	H19
C8	H20

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	C₁	True							C₁	3	5

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

	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	H9
C1	H10
C1	H11
C2	C3
C2	C4
C2	C5
C3	O6
C3	O7
C4	H12
C4	H13
C4	H14
C5	H15
C5	H16
C5	H17
O6	C8
C8	H18
C8	H19
C8	H20

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Atom 1	Atom 2
C1	C2
C1	H9
C1	H10
C1	H11
C2	C3
C2	C4
C2	C5
C3	O6
C3	O7
C4	H12
C4	H13
C4	H14
C5	H15
C5	H16
C5	H17
O6	C8
C8	H18
C8	H19
C8	H20

Experimental data for C6H12O2 (Methyl pivalate)

Experimental data for C₆H₁₂O₂ (Methyl pivalate)

Atom 1	Atom 2
C1	C2
C1	H9
C1	H10
C1	H11
C2	C3
C2	C4
C2	C5
C3	O6
C3	O7
C4	H12
C4	H13
C4	H14
C5	H15
C5	H16
C5	H17
O6	C8
C8	H18
C8	H19
C8	H20