CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-385.394035
Energy at 298.15K
HF Energy	-383.980720
Nuclear repulsion energy	412.988637

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 MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.890	1.127	-0.005
C2	-0.967	-0.087	-0.000
C3	0.471	0.396	-0.001
C4	-1.202	-0.942	-1.251
C5	-1.202	-0.933	1.257
O6	1.331	-0.646	-0.001
O7	0.834	1.551	-0.001
C8	2.707	-0.251	0.000
H9	-1.720	1.744	-0.887
H10	-1.720	1.750	0.874
H11	-2.931	0.797	-0.003
H12	-0.544	-1.811	-1.261
H13	-1.024	-0.363	-2.160
H14	-2.238	-1.288	-1.268
H15	-0.543	-1.802	1.273
H16	-1.024	-0.347	2.162
H17	-2.238	-1.279	1.277
H18	3.278	-1.176	0.003
H19	2.935	0.344	0.884
H20	2.937	0.340	-0.886

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		1.5254	2.4722	2.5115	2.5115	3.6771	2.7566	4.7990	1.0906	1.0906	1.0922	3.4672	2.7599	2.7473	3.4672	2.7595	2.7476	5.6577	4.9681	4.9698
C2	1.5254		1.5170	1.5332	1.5333	2.3650	2.4338	3.6771	2.1699	2.1698	2.1544	2.1770	2.1783	2.1600	2.1770	2.1784	2.1602	4.3817	4.0235	4.0257
C3	2.4722	1.5170		2.4803	2.4793	1.3508	1.2104	2.3270	2.7213	2.7206	3.4263	2.7364	2.7339	3.4324	2.7352	2.7324	3.4317	3.2164	2.6180	2.6204
C4	2.5115	1.5332	2.4803		2.5081	2.8403	3.4524	4.1617	2.7598	3.4688	2.7516	1.0901	1.0926	1.0926	2.7466	3.4690	2.7524	4.6575	4.8295	4.3481
C5	2.5115	1.5333	2.4793	2.5081		2.8428	3.4486	4.1620	3.4689	2.7596	2.7516	2.7465	3.4691	2.7525	1.0901	1.0926	1.0926	4.6581	4.3452	4.8316
O6	3.6771	2.3650	1.3508	2.8403	2.8428		2.2522	1.4310	3.9760	3.9771	4.5003	2.5419	3.2078	3.8417	2.5444	3.2119	3.8435	2.0172	2.0819	2.0819
O7	2.7566	2.4338	1.2104	3.4524	3.4486	2.2522		2.5989	2.7099	2.7064	3.8398	3.8452	3.4314	4.3701	3.8414	3.4248	4.3672	3.6616	2.5794	2.5835
C8	4.7990	3.6771	2.3270	4.1617	4.1620	1.4310	2.5989		4.9359	4.9359	5.7347	3.8197	4.3124	5.2091	3.8197	4.3132	5.2093	1.0870	1.0898	1.0899
H9	1.0906	2.1699	2.7213	2.7598	3.4689	3.9760	2.7099	4.9359		1.7610	1.7739	3.7633	2.5582	3.0994	4.3155	3.7621	3.7536	5.8562	5.1733	4.8640
H10	1.0906	2.1698	2.7206	3.4688	2.7596	3.9771	2.7064	4.9359	1.7610		1.7740	4.3155	3.7624	3.7533	3.7630	2.5577	3.0997	5.8564	4.8623	5.1743
H11	1.0922	2.1544	3.4263	2.7516	2.7516	4.5003	3.8398	5.7347	1.7739	1.7740		3.7526	3.1041	2.5348	3.7527	3.1038	2.5352	6.5149	5.9501	5.9520
H12	3.4672	2.1770	2.7364	1.0901	2.7465	2.5419	3.8452	3.8197	3.7633	4.3155	3.7526		1.7711	1.7732	2.5339	3.7536	3.0969	4.0748	4.6201	4.1089
H13	2.7599	2.1783	2.7339	1.0926	3.4691	3.2078	3.4314	4.3124	2.5582	3.7624	3.1041	1.7711		1.7680	3.7536	4.3222	3.7583	4.8829	5.0436	4.2195
H14	2.7473	2.1600	3.4324	1.0926	2.7525	3.8417	4.3701	5.2091	3.0994	3.7533	2.5348	1.7732	1.7680		3.0974	3.7582	2.5446	5.6614	5.8355	5.4384
H15	3.4672	2.1770	2.7352	2.7466	1.0901	2.5444	3.8414	3.8197	4.3155	3.7630	3.7527	2.5339	3.7536	3.0974		1.7712	1.7732	4.0751	4.1053	4.6221
H16	2.7595	2.1784	2.7324	3.4690	1.0926	3.2119	3.4248	4.3132	3.7621	2.5577	3.1038	3.7536	4.3222	3.7582	1.7712		1.7681	4.8842	4.2170	5.0453
H17	2.7476	2.1602	3.4317	2.7524	1.0926	3.8435	4.3672	5.2093	3.7536	3.0997	2.5352	3.0969	3.7583	2.5446	1.7732	1.7681		5.6617	5.4355	5.8377
H18	5.6577	4.3817	3.2164	4.6575	4.6581	2.0172	3.6616	1.0870	5.8562	5.8564	6.5149	4.0748	4.8829	5.6614	4.0751	4.8842	5.6617		1.7902	1.7901
H19	4.9681	4.0235	2.6180	4.8295	4.3452	2.0819	2.5794	1.0898	5.1733	4.8623	5.9501	4.6201	5.0436	5.8355	4.1053	4.2170	5.4355	1.7902		1.7706
H20	4.9698	4.0257	2.6204	4.3481	4.8316	2.0819	2.5835	1.0899	4.8640	5.1743	5.9520	4.1089	4.2195	5.4384	4.6221	5.0453	5.8377	1.7901	1.7706

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	108.698	C1	C2	C4	110.399
C1	C2	C5	110.389	C2	C1	H9	110.995
C2	C1	H10	110.994	C2	C1	H11	109.674
C2	C3	O6	110.978	C2	C3	O7	125.979
C2	C4	H12	111.051	C2	C4	H13	111.001
C2	C4	H14	109.552	C2	C5	H15	111.041
C2	C5	H16	110.996	C2	C5	H17	109.558
C3	C2	C4	108.817	C3	C2	C5	108.744
C3	O6	C8	113.516	C4	C2	C5	109.751
O6	C3	O7	123.043	O6	C8	H18	105.653
O6	C8	H19	110.623	O6	C8	H20	110.619
H9	C1	H10	107.677	H9	C1	H11	108.710
H10	C1	H11	108.719	H12	C4	H13	108.475
H12	C4	H14	108.667	H13	C4	H14	108.011
H15	C5	H16	108.482	H15	C5	H17	108.666
H16	C5	H17	108.015	H18	C8	H19	110.651
H18	C8	H20	110.640	H19	C8	H20	108.648

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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