CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.264345
Energy at 298.15K
HF Energy	-383.983575
Nuclear repulsion energy	409.633365

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.906	1.129	-0.008
C2	-0.974	-0.088	-0.000
C3	0.473	0.396	-0.001
C4	-1.213	-0.949	-1.256
C5	-1.214	-0.933	1.266
O6	1.347	-0.651	-0.001
O7	0.839	1.564	-0.001
C8	2.739	-0.252	0.000
H9	-1.739	1.750	-0.901
H10	-1.740	1.761	0.877
H11	-2.954	0.786	-0.007
H12	-0.566	-1.839	-1.256
H13	-1.018	-0.371	-2.174
H14	-2.265	-1.278	-1.276
H15	-0.567	-1.822	1.279
H16	-1.020	-0.343	2.177
H17	-2.266	-1.263	1.289
H18	3.306	-1.189	0.002
H19	2.962	0.345	0.895
H20	2.964	0.342	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5335	2.4896	2.5214	2.5214	3.7087	2.7794	4.8462	1.1005	1.1005	1.1021	3.4875	2.7803	2.7448	3.4875	2.7797	2.7453	5.7047	5.0135	5.0135
C2	1.5335		1.5254	1.5412	1.5413	2.3880	2.4524	3.7162	2.1856	2.1857	2.1639	2.1928	2.1921	2.1709	2.1928	2.1922	2.1711	4.4190	4.0598	4.0618
C3	2.4896	1.5254		2.4952	2.4938	1.3643	1.2238	2.3568	2.7455	2.7447	3.4484	2.7655	2.7439	3.4535	2.7637	2.7419	3.4525	3.2465	2.6464	2.6483
C4	2.5214	1.5412	2.4952		2.5215	2.8663	3.4786	4.2049	2.7731	3.4892	2.7565	1.0998	1.1025	1.1026	2.7570	3.4906	2.7718	4.6968	4.8719	4.3874
C5	2.5214	1.5413	2.4938	2.5215		2.8712	3.4723	4.2064	3.4892	2.7728	2.7567	2.7568	3.4907	2.7721	1.0999	1.1025	1.1026	4.7004	4.3836	4.8750
O6	3.7087	2.3880	1.3643	2.8663	2.8712		2.2728	1.4482	4.0128	4.0154	4.5341	2.5774	3.2231	3.8814	2.5823	3.2312	3.8849	2.0315	2.0991	2.0990
O7	2.7794	2.4524	1.2238	3.4786	3.4723	2.2728		2.6280	2.7372	2.7318	3.8714	3.8891	3.4510	4.3977	3.8829	3.4402	4.3929	3.6968	2.6073	2.6102
C8	4.8462	3.7162	2.3568	4.2049	4.2064	1.4482	2.6280		4.9874	4.9884	5.7861	3.8752	4.3415	5.2652	3.8762	4.3447	5.2663	1.0957	1.0988	1.0988
H9	1.1005	2.1856	2.7455	2.7731	3.4892	4.0128	2.7372	4.9874		1.7788	1.7903	3.7924	2.5766	3.0968	4.3461	3.7912	3.7625	5.9086	5.2257	4.9101
H10	1.1005	2.1857	2.7447	3.4892	2.7728	4.0154	2.7318	4.9884	1.7788		1.7903	4.3462	3.7917	3.7620	3.7920	2.5758	3.0972	5.9106	4.9113	5.2246
H11	1.1021	2.1639	3.4484	2.7565	2.7567	4.5341	3.8714	5.7861	1.7903	1.7903		3.7613	3.1274	2.5190	3.7617	3.1271	2.5198	6.5635	6.0004	6.0010
H12	3.4875	2.1928	2.7655	1.0998	2.7568	2.5774	3.8891	3.8752	3.7924	4.3462	3.7613		1.7888	1.7893	2.5345	3.7717	3.1144	4.1225	4.6738	4.1652
H13	2.7803	2.1921	2.7439	1.1025	3.4907	3.2231	3.4510	4.3415	2.5766	3.7917	3.1274	1.7888		1.7850	3.7717	4.3503	3.7875	4.9086	5.0763	4.2422
H14	2.7448	2.1709	3.4535	1.1026	2.7721	3.8814	4.3977	5.2652	3.0968	3.7620	2.5190	1.7893	1.7850		3.1155	3.7875	2.5651	5.7164	5.8887	5.4882
H15	3.4875	2.1928	2.7637	2.7570	1.0999	2.5823	3.8829	3.8762	4.3461	3.7920	3.7617	2.5345	3.7717	3.1155		1.7889	1.7893	4.1259	4.1588	4.6778
H16	2.7797	2.1922	2.7419	3.4906	1.1025	3.2312	3.4402	4.3447	3.7912	2.5758	3.1271	3.7717	4.3503	3.7875	1.7889		1.7850	4.9151	4.2399	5.0786
H17	2.7453	2.1711	3.4525	2.7718	1.1026	3.8849	4.3929	5.2663	3.7625	3.0972	2.5198	3.1144	3.7875	2.5651	1.7893	1.7850		5.7191	5.4843	5.8918
H18	5.7047	4.4190	3.2465	4.6968	4.7004	2.0315	3.6968	1.0957	5.9086	5.9106	6.5635	4.1225	4.9086	5.7164	4.1259	4.9151	5.7191		1.8083	1.8082
H19	5.0135	4.0598	2.6464	4.8719	4.3836	2.0991	2.6073	1.0988	5.2257	4.9113	6.0004	4.6738	5.0763	5.8887	4.1588	4.2399	5.4843	1.8083		1.7917
H20	5.0135	4.0618	2.6483	4.3874	4.8750	2.0990	2.6102	1.0988	4.9101	5.2246	6.0010	4.1652	4.2422	5.4882	4.6778	5.0786	5.8918	1.8082	1.7917

picture of Methyl pivalate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.955	C1	C2	C4	110.179
C1	C2	C5	110.169	C2	C1	H9	111.084
C2	C1	H10	111.088	C2	C1	H11	109.282
C2	C3	O6	111.337	C2	C3	O7	125.907
C2	C4	H12	111.153	C2	C4	H13	110.944
C2	C4	H14	109.279	C2	C5	H15	111.141
C2	C5	H16	110.940	C2	C5	H17	109.285
C3	C2	C4	108.916	C3	C2	C5	108.817
C3	O6	C8	113.819	C4	C2	C5	109.772
O6	C3	O7	122.756	O6	C8	H18	105.141
O6	C8	H19	110.246	O6	C8	H20	110.242
H9	C1	H10	107.837	H9	C1	H11	108.738
H10	C1	H11	108.748	H12	C4	H13	108.626
H12	C4	H14	108.666	H13	C4	H14	108.093
H15	C5	H16	108.635	H15	C5	H17	108.663
H16	C5	H17	108.098	H18	C8	H19	110.971
H18	C8	H20	110.964	H19	C8	H20	109.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O2 (Methyl pivalate)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)