CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-71.943484
Energy at 298.15K	-71.956719
HF Energy	-71.146520
Nuclear repulsion energy	223.448241

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3088	17.35
2	A	3123	3048	28.65
3	A	3094	3020	47.32
4	A	3090	3015	11.59
5	A	3084	3010	25.52
6	A	3074	3000	61.19
7	A	3061	2988	25.46
8	A	3059	2985	15.14
9	A	3003	2931	38.49
10	A	2968	2897	31.68
11	A	2961	2890	16.29
12	A	2960	2889	42.69
13	A	1596	1558	126.55
14	A	1539	1503	23.14
15	A	1528	1491	15.70
16	A	1527	1490	8.20
17	A	1522	1486	3.42
18	A	1512	1476	0.28
19	A	1508	1472	0.06
20	A	1504	1468	6.77
21	A	1503	1467	0.18
22	A	1475	1440	5.40
23	A	1458	1423	11.51
24	A	1436	1401	7.01
25	A	1429	1395	9.45
26	A	1309	1278	33.50
27	A	1270	1240	6.98
28	A	1254	1224	3.02
29	A	1188	1159	17.31
30	A	1150	1122	1.60
31	A	1130	1103	339.43
32	A	1065	1039	36.84
33	A	1063	1038	0.02
34	A	982	959	0.01
35	A	959	936	2.28
36	A	951	928	0.66
37	A	943	921	17.17
38	A	836	816	10.10
39	A	742	724	10.17
40	A	719	702	2.84
41	A	564	550	3.48
42	A	481	469	3.53
43	A	371	362	1.29
44	A	348	340	6.93
45	A	333	325	0.85
46	A	311	304	10.02
47	A	277	270	4.38
48	A	247	241	0.00
49	A	243	237	2.36
50	A	191	187	2.92
51	A	183	178	1.25
52	A	146	142	0.59
53	A	117	114	3.81
54	A	41	40	0.46

Unscaled Zero Point Vibrational Energy (zpe) 37794.8 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 36887.7 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/CEP-121G

A	B	C
0.10014	0.04765	0.04176

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.962	1.136	-0.002
C2	-1.001	-0.094	-0.000
C3	0.458	0.415	-0.000
C4	-1.235	-0.969	-1.282
C5	-1.235	-0.965	1.284
O6	1.384	-0.659	-0.000
O7	0.840	1.624	-0.000
C8	2.832	-0.259	0.000
H9	-1.798	1.763	-0.894
H10	-1.799	1.765	0.889
H11	-3.007	0.780	-0.001
H12	-0.576	-1.850	-1.280
H13	-1.039	-0.381	-2.197
H14	-2.287	-1.303	-1.303
H15	-0.576	-1.847	1.284
H16	-1.040	-0.375	2.197
H17	-2.287	-1.301	1.306
H18	3.365	-1.215	0.002
H19	3.053	0.333	0.899
H20	3.054	0.330	-0.901

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		1.5610	2.5247	2.5684	2.5685	3.7972	2.8438	4.9925	1.1024	1.1024	1.1043	3.5317	2.8232	2.7843	3.5317	2.8231	2.7845	5.8223	5.1576	5.1592
C2	1.5610		1.5455	1.5691	1.5692	2.4516	2.5187	3.8368	2.2100	2.2100	2.1878	2.2140	2.2155	2.1942	2.2140	2.2155	2.1943	4.5076	4.1745	4.1759
C3	2.5247	1.5455		2.5345	2.5342	1.4183	1.2682	2.4679	2.7761	2.7760	3.4839	2.7994	2.7746	3.4911	2.7989	2.7742	3.4909	3.3327	2.7476	2.7493
C4	2.5684	1.5691	2.5345		2.5660	2.9328	3.5598	4.3232	2.8159	3.5360	2.7991	1.1010	1.1048	1.1044	2.7914	3.5348	2.8134	4.7823	4.9839	4.4978
C5	2.5685	1.5692	2.5342	2.5660		2.9338	3.5585	4.3234	3.5361	2.8158	2.7993	2.7913	3.5349	2.8135	1.1010	1.1048	1.1044	4.7820	4.4970	4.9851
O6	3.7972	2.4516	1.4183	2.9328	2.9338		2.3473	1.5018	4.0981	4.0987	4.6209	2.6264	3.2824	3.9491	2.6274	3.2842	3.9498	2.0570	2.1393	2.1393
O7	2.8438	2.5187	1.2682	3.5598	3.5585	2.3473		2.7414	2.7891	2.7881	3.9384	3.9640	3.5179	4.4778	3.9627	3.5157	4.4768	3.7996	2.7153	2.7185
C8	4.9925	3.8368	2.4679	4.3232	4.3234	1.5018	2.7414		5.1311	5.1314	5.9305	3.9727	4.4526	5.3850	3.9727	4.4531	5.3851	1.0945	1.0989	1.0989
H9	1.1024	2.2100	2.7761	2.8159	3.5361	4.0981	2.7891	5.1311		1.7828	1.7953	3.8339	2.6211	3.1320	4.3897	3.8344	3.8030	6.0275	5.3660	5.0599
H10	1.1024	2.2100	2.7760	3.5360	2.8158	4.0987	2.7881	5.1314	1.7828		1.7953	4.3897	3.8346	3.8028	3.8338	2.6208	3.1321	6.0274	5.0585	5.3680
H11	1.1043	2.1878	3.4839	2.7991	2.7993	4.6209	3.9384	5.9305	1.7953	1.7953		3.8028	3.1684	2.5598	3.8030	3.1683	2.5602	6.6766	6.1425	6.1439
H12	3.5317	2.2140	2.7994	1.1010	2.7913	2.6264	3.9640	3.9727	3.8339	4.3897	3.8028		1.7928	1.7971	2.5640	3.8053	3.1495	4.1923	4.7624	4.2510
H13	2.8232	2.2155	2.7746	1.1048	3.5349	3.2824	3.5179	4.4526	2.6211	3.8346	3.1684	1.7928		1.7909	3.8053	4.3939	3.8306	4.9925	5.1804	4.3518
H14	2.7843	2.1942	3.4911	1.1044	2.8135	3.9491	4.4778	5.3850	3.1320	3.8028	2.5598	1.7971	1.7909		3.1499	3.8306	2.6095	5.8018	6.0039	5.6002
H15	3.5317	2.2140	2.7989	2.7914	1.1010	2.6274	3.9627	3.9727	4.3897	3.8338	3.8030	2.5640	3.8053	3.1499		1.7929	1.7971	4.1917	4.2504	4.7631
H16	2.8231	2.2155	2.7742	3.5348	1.1048	3.2842	3.5157	4.4531	3.8344	2.6208	3.1683	3.8053	4.3939	3.8306	1.7929		1.7909	4.9922	4.3514	5.1821
H17	2.7845	2.1943	3.4909	2.8134	1.1044	3.9498	4.4768	5.3851	3.8030	3.1321	2.5602	3.1495	3.8306	2.6095	1.7971	1.7909		5.8014	5.5993	6.0051
H18	5.8223	4.5076	3.3327	4.7823	4.7820	2.0570	3.7996	1.0945	6.0275	6.0274	6.6766	4.1923	4.9925	5.8018	4.1917	4.9922	5.8014		1.8161	1.8161
H19	5.1576	4.1745	2.7476	4.9839	4.4970	2.1393	2.7153	1.0989	5.3660	5.0585	6.1425	4.7624	5.1804	6.0039	4.2504	4.3514	5.5993	1.8161		1.8000
H20	5.1592	4.1759	2.7493	4.4978	4.9851	2.1393	2.7185	1.0989	5.0599	5.3680	6.1439	4.2510	4.3518	5.6002	4.7631	5.1821	6.0051	1.8161	1.8000

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	108.727	C1	C2	C4	110.281
C1	C2	C5	110.279	C2	C1	H9	110.976
C2	C1	H10	110.977	C2	C1	H11	109.140
C2	C3	O6	111.542	C2	C3	O7	126.775
C2	C4	H12	110.804	C2	C4	H13	110.702
C2	C4	H14	109.080	C2	C5	H15	110.800
C2	C5	H16	110.700	C2	C5	H17	109.082
C3	C2	C4	108.922	C3	C2	C5	108.902
C3	O6	C8	115.340	C4	C2	C5	109.695
O6	C3	O7	121.683	O6	C8	H18	103.689
O6	C8	H19	109.717	O6	C8	H20	109.712
H9	C1	H10	107.917	H9	C1	H11	108.888
H10	C1	H11	108.890	H12	C4	H13	108.734
H12	C4	H14	109.148	H13	C4	H14	108.324
H15	C5	H16	108.739	H15	C5	H17	109.146
H16	C5	H17	108.325	H18	C8	H19	111.787
H18	C8	H20	111.782	H19	C8	H20	109.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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