CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-384.585990
Energy at 298.15K	-384.599205
HF Energy	-383.810218
Nuclear repulsion energy	401.292755

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3093	18.18
2	A	3173	3056	31.04
3	A	3145	3029	44.28
4	A	3141	3025	9.74
5	A	3134	3019	25.66
6	A	3127	3012	53.41
7	A	3115	3000	28.40
8	A	3112	2997	14.06
9	A	3057	2944	38.96
10	A	3024	2913	29.30
11	A	3018	2906	17.33
12	A	3017	2905	42.16
13	A	1616	1556	132.99
14	A	1554	1497	26.86
15	A	1540	1483	18.80
16	A	1539	1483	11.09
17	A	1533	1476	4.20
18	A	1530	1474	0.08
19	A	1527	1471	0.10
20	A	1522	1465	8.09
21	A	1519	1463	0.14
22	A	1481	1426	7.23
23	A	1467	1413	11.20
24	A	1445	1392	8.70
25	A	1438	1385	11.52
26	A	1316	1268	26.13
27	A	1277	1229	5.55
28	A	1259	1213	4.00
29	A	1191	1147	16.46
30	A	1154	1111	0.73
31	A	1134	1092	345.80
32	A	1075	1035	41.44
33	A	1072	1033	0.03
34	A	998	961	0.03
35	A	968	932	2.71
36	A	958	923	1.34
37	A	946	911	11.43
38	A	841	810	11.53
39	A	749	721	10.78
40	A	732	705	3.79
41	A	574	553	2.78
42	A	487	469	3.20
43	A	381	366	1.16
44	A	354	341	6.40
45	A	339	327	0.42
46	A	312	301	11.80
47	A	281	270	4.55
48	A	254	245	0.01
49	A	244	235	2.65
50	A	191	184	3.15
51	A	184	177	0.64
52	A	142	137	0.51
53	A	119	115	4.84
54	A	43	41	0.44

Unscaled Zero Point Vibrational Energy (zpe) 38279.2 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 36866.7 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/LANL2DZ

A	B	C
0.10039	0.04777	0.04187

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.968	1.127	-0.001
C2	-0.998	-0.094	-0.000
C3	0.457	0.423	-0.000
C4	-1.227	-0.970	-1.280
C5	-1.227	-0.967	1.283
O6	1.379	-0.646	-0.000
O7	0.835	1.626	-0.000
C8	2.829	-0.263	0.000
H9	-1.811	1.756	-0.895
H10	-1.811	1.758	0.891
H11	-3.012	0.761	-0.001
H12	-0.559	-1.847	-1.278
H13	-1.038	-0.380	-2.197
H14	-2.278	-1.315	-1.301
H15	-0.559	-1.844	1.282
H16	-1.038	-0.375	2.198
H17	-2.278	-1.312	1.304
H18	3.352	-1.227	0.003
H19	3.060	0.327	0.900
H20	3.062	0.323	-0.902

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		1.5598	2.5257	2.5654	2.5654	3.7881	2.8478	4.9950	1.1043	1.1042	1.1058	3.5300	2.8212	2.7834	3.5300	2.8212	2.7835	5.8181	5.1710	5.1728
C2	1.5598		1.5442	1.5680	1.5680	2.4405	2.5138	3.8310	2.2104	2.2104	2.1878	2.2133	2.2163	2.1954	2.2133	2.2163	2.1955	4.4954	4.1781	4.1795
C3	2.5257	1.5442		2.5326	2.5323	1.4113	1.2611	2.4693	2.7791	2.7789	3.4854	2.7959	2.7764	3.4914	2.7956	2.7760	3.4912	3.3321	2.7560	2.7579
C4	2.5654	1.5680	2.5326		2.5630	2.9219	3.5537	4.3121	2.8141	3.5351	2.7958	1.1027	1.1062	1.1060	2.7890	3.5340	2.8104	4.7629	4.9816	4.4955
C5	2.5654	1.5680	2.5323	2.5630		2.9228	3.5525	4.3122	3.5351	2.8140	2.7959	2.7890	3.5340	2.8104	1.1027	1.1062	1.1060	4.7622	4.4946	4.9829
O6	3.7881	2.4405	1.4113	2.9219	2.9228		2.3356	1.4996	4.0924	4.0928	4.6109	2.6142	3.2776	3.9386	2.6152	3.2790	3.9393	2.0568	2.1405	2.1404
O7	2.8478	2.5138	1.2611	3.5537	3.5525	2.3356		2.7464	2.7967	2.7956	3.9432	3.9545	3.5160	4.4755	3.9533	3.5138	4.4745	3.8041	2.7288	2.7323
C8	4.9950	3.8310	2.4693	4.3121	4.3122	1.4996	2.7464		5.1391	5.1392	5.9302	3.9529	4.4499	5.3740	3.9529	4.4500	5.3741	1.0965	1.1003	1.1003
H9	1.1043	2.2104	2.7791	2.8141	3.5351	4.0924	2.7967	5.1391		1.7861	1.7977	3.8336	2.6186	3.1327	4.3897	3.8350	3.8034	6.0302	5.3845	5.0790
H10	1.1042	2.2104	2.7789	3.5351	2.8140	4.0928	2.7956	5.1392	1.7861		1.7978	4.3897	3.8351	3.8033	3.8335	2.6185	3.1327	6.0299	5.0772	5.3867
H11	1.1058	2.1878	3.4854	2.7958	2.7959	4.6109	3.9432	5.9302	1.7977	1.7978		3.8010	3.1656	2.5568	3.8011	3.1656	2.5570	6.6674	6.1538	6.1555
H12	3.5300	2.2133	2.7959	1.1027	2.7890	2.6142	3.9545	3.9529	3.8336	4.3897	3.8010		1.7961	1.7991	2.5604	3.8053	3.1472	4.1624	4.7508	4.2382
H13	2.8212	2.2163	2.7764	1.1062	3.5340	3.2776	3.5160	4.4499	2.6186	3.8351	3.1656	1.7961		1.7926	3.8053	4.3955	3.8290	4.9834	5.1856	4.3571
H14	2.7834	2.1954	3.4914	1.1060	2.8104	3.9386	4.4755	5.3740	3.1327	3.8033	2.5568	1.7991	1.7926		3.1473	3.8290	2.6044	5.7797	6.0026	5.5993
H15	3.5300	2.2133	2.7956	2.7890	1.1027	2.6152	3.9533	3.9529	4.3897	3.8335	3.8011	2.5604	3.8053	3.1473		1.7961	1.7991	4.1616	4.2378	4.7515
H16	2.8212	2.2163	2.7760	3.5340	1.1062	3.2790	3.5138	4.4500	3.8350	2.6185	3.1656	3.8053	4.3955	3.8290	1.7961		1.7926	4.9825	4.3563	5.1872
H17	2.7835	2.1955	3.4912	2.8104	1.1060	3.9393	4.4745	5.3741	3.8034	3.1327	2.5570	3.1472	3.8290	2.6044	1.7991	1.7926		5.7791	5.5984	6.0038
H18	5.8181	4.4954	3.3321	4.7629	4.7622	2.0568	3.8041	1.0965	6.0302	6.0299	6.6674	4.1624	4.9834	5.7797	4.1616	4.9825	5.7791		1.8178	1.8177
H19	5.1710	4.1781	2.7560	4.9816	4.4946	2.1405	2.7288	1.1003	5.3845	5.0772	6.1538	4.7508	5.1856	6.0026	4.2378	4.3563	5.5984	1.8178		1.8014
H20	5.1728	4.1795	2.7579	4.4955	4.9829	2.1404	2.7323	1.1003	5.0790	5.3867	6.1555	4.2382	4.3571	5.5993	4.7515	5.1872	6.0038	1.8177	1.8014

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	108.919	C1	C2	C4	110.212
C1	C2	C5	110.209	C2	C1	H9	110.984
C2	C1	H10	110.986	C2	C1	H11	109.138
C2	C3	O6	111.250	C2	C3	O7	127.006
C2	C4	H12	110.734	C2	C4	H13	110.762
C2	C4	H14	109.157	C2	C5	H15	110.731
C2	C5	H16	110.761	C2	C5	H17	109.158
C3	C2	C4	108.931	C3	C2	C5	108.911
C3	O6	C8	116.018	C4	C2	C5	109.628
O6	C3	O7	121.743	O6	C8	H18	103.710
O6	C8	H19	109.877	O6	C8	H20	109.871
H9	C1	H10	107.947	H9	C1	H11	108.866
H10	C1	H11	108.868	H12	C4	H13	108.796
H12	C4	H14	109.085	H13	C4	H14	108.255
H15	C5	H16	108.800	H15	C5	H17	109.084
H16	C5	H17	108.256	H18	C8	H19	111.671
H18	C8	H20	111.667	H19	C8	H20	109.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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