CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-385.704639
Energy at 298.15K
HF Energy	-384.077881
Nuclear repulsion energy	414.654476

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=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.884	1.117	-0.004
C2	-0.963	-0.087	-0.000
C3	0.467	0.392	-0.001
C4	-1.199	-0.935	-1.244
C5	-1.200	-0.928	1.249
O6	1.331	-0.642	-0.001
O7	0.827	1.546	-0.001
C8	2.705	-0.250	0.000
H9	-1.717	1.731	-0.882
H10	-1.718	1.737	0.871
H11	-2.918	0.781	-0.003
H12	-0.556	-1.808	-1.247
H13	-1.010	-0.361	-2.147
H14	-2.235	-1.265	-1.264
H15	-0.556	-1.800	1.258
H16	-1.010	-0.348	2.148
H17	-2.235	-1.257	1.271
H18	3.271	-1.170	0.001
H19	2.931	0.339	0.881
H20	2.932	0.337	-0.881

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		1.5162	2.4606	2.4939	2.4939	3.6648	2.7455	4.7884	1.0848	1.0848	1.0865	3.4447	2.7464	2.7174	3.4447	2.7461	2.7176	5.6404	4.9576	4.9578
C2	1.5162		1.5080	1.5242	1.5243	2.3598	2.4229	3.6712	2.1573	2.1573	2.1391	2.1638	2.1648	2.1454	2.1639	2.1648	2.1455	4.3707	4.0151	4.0162
C3	2.4606	1.5080		2.4668	2.4661	1.3471	1.2085	2.3280	2.7098	2.7093	3.4071	2.7278	2.7119	3.4120	2.7268	2.7108	3.4115	3.2102	2.6176	2.6185
C4	2.4939	1.5242	2.4668		2.4932	2.8346	3.4365	4.1545	2.7407	3.4469	2.7277	1.0843	1.0868	1.0868	2.7239	3.4482	2.7386	4.6469	4.8167	4.3385
C5	2.4939	1.5243	2.4661	2.4932		2.8367	3.4334	4.1549	3.4469	2.7404	2.7278	2.7238	3.4482	2.7388	1.0843	1.0868	1.0868	4.6483	4.3362	4.8180
O6	3.6648	2.3598	1.3471	2.8346	2.8367		2.2444	1.4285	3.9624	3.9635	4.4806	2.5445	3.1880	3.8339	2.5466	3.1915	3.8354	2.0113	2.0734	2.0734
O7	2.7455	2.4229	1.2085	3.4365	3.4334	2.2444		2.5979	2.6996	2.6970	3.8224	3.8360	3.4084	4.3443	3.8329	3.4029	4.3419	3.6537	2.5806	2.5821
C8	4.7884	3.6712	2.3280	4.1545	4.1549	1.4285	2.5979		4.9255	4.9258	5.7163	3.8229	4.2917	5.1987	3.8230	4.2926	5.1990	1.0806	1.0835	1.0835
H9	1.0848	2.1573	2.7098	2.7407	3.4469	3.9624	2.6996	4.9255		1.7530	1.7653	3.7430	2.5454	3.0645	4.2895	3.7425	3.7197	5.8385	5.1631	4.8543
H10	1.0848	2.1573	2.7093	3.4469	2.7404	3.9635	2.6970	4.9258	1.7530		1.7653	4.2895	3.7428	3.7194	3.7427	2.5449	3.0646	5.8393	4.8545	5.1626
H11	1.0865	2.1391	3.4071	2.7277	2.7278	4.4806	3.8224	5.7163	1.7653	1.7653		3.7189	3.0891	2.4986	3.7191	3.0889	2.4991	6.4896	5.9319	5.9324
H12	3.4447	2.1638	2.7278	1.0843	2.7238	2.5445	3.8360	3.8229	3.7430	4.2895	3.7189		1.7635	1.7646	2.5044	3.7239	3.0757	4.0760	4.6149	4.1116
H13	2.7464	2.1648	2.7119	1.0868	3.4482	3.1880	3.4084	4.2917	2.5454	3.7428	3.0891	1.7635		1.7600	3.7239	4.2954	3.7397	4.8576	5.0187	4.1986
H14	2.7174	2.1454	3.4120	1.0868	2.7388	3.8339	4.3443	5.1987	3.0645	3.7194	2.4986	1.7646	1.7600		3.0762	3.7397	2.5347	5.6505	5.8189	5.4234
H15	3.4447	2.1639	2.7268	2.7239	1.0843	2.5466	3.8329	3.8230	4.2895	3.7427	3.7191	2.5044	3.7239	3.0762		1.7636	1.7646	4.0772	4.1081	4.6165
H16	2.7461	2.1648	2.7108	3.4482	1.0868	3.1915	3.4029	4.2926	3.7425	2.5449	3.0889	3.7239	4.2954	3.7397	1.7636		1.7601	4.8602	4.1968	5.0194
H17	2.7176	2.1455	3.4115	2.7386	1.0868	3.8354	4.3419	5.1990	3.7197	3.0646	2.4991	3.0757	3.7397	2.5347	1.7646	1.7601		5.6515	5.4211	5.8203
H18	5.6404	4.3707	3.2102	4.6469	4.6483	2.0113	3.6537	1.0806	5.8385	5.8393	6.4896	4.0760	4.8576	5.6505	4.0772	4.8602	5.6515		1.7795	1.7795
H19	4.9576	4.0151	2.6176	4.8167	4.3362	2.0734	2.5806	1.0835	5.1631	4.8545	5.9319	4.6149	5.0187	5.8189	4.1081	4.1968	5.4211	1.7795		1.7624
H20	4.9578	4.0162	2.6185	4.3385	4.8180	2.0734	2.5821	1.0835	4.8543	5.1626	5.9324	4.1116	4.1986	5.4234	4.6165	5.0194	5.8203	1.7795	1.7624

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	108.907	C1	C2	C4	110.226
C1	C2	C5	110.218	C2	C1	H9	110.990
C2	C1	H10	110.990	C2	C1	H11	109.436
C2	C3	O6	111.362	C2	C3	O7	125.871
C2	C4	H12	110.982	C2	C4	H13	110.904
C2	C4	H14	109.362	C2	C5	H15	110.976
C2	C5	H16	110.900	C2	C5	H17	109.365
C3	C2	C4	108.886	C3	C2	C5	108.830
C3	O6	C8	113.980	C4	C2	C5	109.740
O6	C3	O7	122.767	O6	C8	H18	105.724
O6	C8	H19	110.506	O6	C8	H20	110.505
H9	C1	H10	107.799	H9	C1	H11	108.779
H10	C1	H11	108.784	H12	C4	H13	108.640
H12	C4	H14	108.740	H13	C4	H14	108.140
H15	C5	H16	108.646	H15	C5	H17	108.739
H16	C5	H17	108.143	H18	C8	H19	110.628
H18	C8	H20	110.625	H19	C8	H20	108.839

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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