CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-385.327076
Energy at 298.15K	-385.340723
HF Energy	-384.035741
Nuclear repulsion energy	411.928199

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3063	13.84
2	A	3187	3028	20.30
3	A	3178	3019	29.52
4	A	3175	3017	17.18
5	A	3174	3016	3.70
6	A	3166	3008	28.67
7	A	3151	2994	24.41
8	A	3150	2993	10.20
9	A	3097	2943	32.52
10	A	3075	2922	19.48
11	A	3066	2913	11.27
12	A	3065	2912	27.27
13	A	1803	1714	172.43
14	A	1541	1464	32.37
15	A	1526	1450	14.30
16	A	1521	1445	3.94
17	A	1520	1444	7.02
18	A	1509	1434	7.46
19	A	1506	1431	0.00
20	A	1501	1426	0.24
21	A	1497	1423	3.57
22	A	1495	1421	0.03
23	A	1443	1371	12.75
24	A	1417	1346	5.89
25	A	1408	1338	7.40
26	A	1344	1277	89.28
27	A	1286	1222	6.14
28	A	1264	1201	1.34
29	A	1233	1171	116.16
30	A	1201	1142	50.56
31	A	1201	1142	172.03
32	A	1077	1023	9.97
33	A	1066	1013	0.22
34	A	1035	984	5.91
35	A	980	931	0.01
36	A	975	926	2.89
37	A	971	923	1.00
38	A	898	853	11.67
39	A	812	771	3.28
40	A	784	745	3.43
41	A	599	569	2.66
42	A	504	478	2.65
43	A	382	363	1.07
44	A	370	352	11.54
45	A	346	329	0.34
46	A	328	312	5.64
47	A	301	286	1.54
48	A	281	267	0.00
49	A	266	252	2.54
50	A	209	199	0.54
51	A	208	198	1.38
52	A	175	166	0.01
53	A	125	119	2.26
54	A	37	36	0.50

Unscaled Zero Point Vibrational Energy (zpe) 38823.5 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 36890.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**

A	B	C
0.10544	0.05054	0.04443

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.899	1.125	-0.005
C2	-0.969	-0.088	-0.000
C3	0.473	0.398	-0.001
C4	-1.206	-0.944	-1.253
C5	-1.207	-0.934	1.260
O6	1.340	-0.643	-0.001
O7	0.833	1.555	-0.001
C8	2.720	-0.253	0.000
H9	-1.729	1.743	-0.891
H10	-1.729	1.750	0.876
H11	-2.940	0.787	-0.004
H12	-0.556	-1.822	-1.255
H13	-1.015	-0.365	-2.163
H14	-2.249	-1.278	-1.274
H15	-0.556	-1.811	1.270
H16	-1.016	-0.347	2.165
H17	-2.250	-1.268	1.283
H18	3.283	-1.184	0.003
H19	2.950	0.340	0.887
H20	2.952	0.337	-0.889

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		1.5284	2.4807	2.5134	2.5134	3.6893	2.7651	4.8192	1.0933	1.0932	1.0950	3.4715	2.7668	2.7399	3.4714	2.7664	2.7402	5.6725	4.9920	4.9932
C2	1.5284		1.5216	1.5359	1.5360	2.3739	2.4382	3.6917	2.1734	2.1734	2.1575	2.1803	2.1807	2.1632	2.1803	2.1807	2.1634	4.3903	4.0405	4.0425
C3	2.4807	1.5216		2.4881	2.4871	1.3545	1.2115	2.3386	2.7296	2.7290	3.4358	2.7501	2.7334	3.4415	2.7489	2.7319	3.4408	3.2243	2.6317	2.6338
C4	2.5134	1.5359	2.4881		2.5123	2.8529	3.4603	4.1785	2.7613	3.4731	2.7506	1.0925	1.0955	1.0954	2.7456	3.4744	2.7610	4.6675	4.8481	4.3666
C5	2.5134	1.5360	2.4871	2.5123		2.8559	3.4559	4.1791	3.4732	2.7612	2.7507	2.7455	3.4744	2.7611	1.0926	1.0955	1.0954	4.6688	4.3634	4.8503
O6	3.6893	2.3739	1.3545	2.8529	2.8559		2.2559	1.4341	3.9876	3.9891	4.5127	2.5605	3.2086	3.8606	2.5635	3.2135	3.8628	2.0171	2.0855	2.0854
O7	2.7651	2.4382	1.2115	3.4603	3.4559	2.2559		2.6130	2.7187	2.7149	3.8505	3.8612	3.4317	4.3759	3.8570	3.4243	4.3726	3.6748	2.5974	2.6009
C8	4.8192	3.6917	2.3386	4.1785	4.1791	1.4341	2.6130		4.9564	4.9568	5.7547	3.8428	4.3172	5.2312	3.8431	4.3185	5.2315	1.0882	1.0916	1.0916
H9	1.0933	2.1734	2.7296	2.7613	3.4732	3.9876	2.7187	4.9564		1.7666	1.7794	3.7707	2.5632	3.0892	4.3219	3.7699	3.7500	5.8722	5.1983	4.8879
H10	1.0932	2.1734	2.7290	3.4731	2.7612	3.9891	2.7149	4.9568	1.7666		1.7795	4.3219	3.7702	3.7496	3.7705	2.5627	3.0895	5.8729	4.8871	5.1988
H11	1.0950	2.1575	3.4358	2.7506	2.7507	4.5127	3.8505	5.7547	1.7794	1.7795		3.7500	3.1136	2.5212	3.7502	3.1134	2.5217	6.5280	5.9741	5.9756
H12	3.4715	2.1803	2.7501	1.0925	2.7455	2.5605	3.8612	3.8428	3.7707	4.3219	3.7500		1.7768	1.7790	2.5254	3.7530	3.1016	4.0897	4.6430	4.1354
H13	2.7668	2.1807	2.7334	1.0955	3.4744	3.2086	3.4317	4.3172	2.5632	3.7702	3.1136	1.7768		1.7740	3.7530	4.3273	3.7698	4.8818	5.0519	4.2256
H14	2.7399	2.1632	3.4415	1.0954	2.7611	3.8606	4.3759	5.2312	3.0892	3.7496	2.5212	1.7790	1.7740		3.1022	3.7697	2.5568	5.6784	5.8586	5.4602
H15	3.4714	2.1803	2.7489	2.7456	1.0926	2.5635	3.8570	3.8431	4.3219	3.7705	3.7502	2.5254	3.7530	3.1022		1.7769	1.7790	4.0908	4.1311	4.6454
H16	2.7664	2.1807	2.7319	3.4744	1.0955	3.2135	3.4243	4.3185	3.7699	2.5627	3.1134	3.7530	4.3273	3.7697	1.7769		1.7740	4.8843	4.2231	5.0536
H17	2.7402	2.1634	3.4408	2.7610	1.0954	3.8628	4.3726	5.2315	3.7500	3.0895	2.5217	3.1016	3.7698	2.5568	1.7790	1.7740		5.6793	5.4570	5.8609
H18	5.6725	4.3903	3.2243	4.6675	4.6688	2.0171	3.6748	1.0882	5.8722	5.8729	6.5280	4.0897	4.8818	5.6784	4.0908	4.8843	5.6793		1.7933	1.7933
H19	4.9920	4.0405	2.6317	4.8481	4.3634	2.0855	2.5974	1.0916	5.1983	4.8871	5.9741	4.6430	5.0519	5.8586	4.1311	4.2231	5.4570	1.7933		1.7759
H20	4.9932	4.0425	2.6338	4.3666	4.8503	2.0854	2.6009	1.0916	4.8879	5.1988	5.9756	4.1354	4.2256	5.4602	4.6454	5.0536	5.8609	1.7933	1.7759

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	108.849	C1	C2	C4	110.217
C1	C2	C5	110.209	C2	C1	H9	110.906
C2	C1	H10	110.909	C2	C1	H11	109.543
C2	C3	O6	111.122	C2	C3	O7	125.897
C2	C4	H12	110.969	C2	C4	H13	110.828
C2	C4	H14	109.453	C2	C5	H15	110.961
C2	C5	H16	110.824	C2	C5	H17	109.458
C3	C2	C4	108.934	C3	C2	C5	108.862
C3	O6	C8	113.959	C4	C2	C5	109.738
O6	C3	O7	122.981	O6	C8	H18	105.380
O6	C8	H19	110.584	O6	C8	H20	110.580
H9	C1	H10	107.797	H9	C1	H11	108.809
H10	C1	H11	108.817	H12	C4	H13	108.591
H12	C4	H14	108.796	H13	C4	H14	108.132
H15	C5	H16	108.601	H15	C5	H17	108.792
H16	C5	H17	108.135	H18	C8	H19	110.710
H18	C8	H20	110.702	H19	C8	H20	108.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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