CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-385.122447
Energy at 298.15K	-385.136137
HF Energy	-383.937762
Nuclear repulsion energy	411.589438

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3040	15.10
2	A	3211	3014	18.98
3	A	3201	3005	30.09
4	A	3199	3003	17.43
5	A	3198	3001	2.33
6	A	3187	2991	30.50
7	A	3175	2980	21.23
8	A	3173	2978	10.17
9	A	3127	2935	27.08
10	A	3108	2918	17.55
11	A	3101	2910	7.93
12	A	3099	2909	23.84
13	A	1893	1777	201.90
14	A	1581	1484	31.93
15	A	1564	1468	10.36
16	A	1560	1465	6.98
17	A	1558	1462	5.89
18	A	1551	1456	0.02
19	A	1547	1452	5.91
20	A	1546	1451	0.36
21	A	1540	1445	0.04
22	A	1528	1434	7.65
23	A	1489	1398	12.03
24	A	1464	1374	5.91
25	A	1456	1366	8.01
26	A	1392	1307	125.03
27	A	1316	1235	4.31
28	A	1294	1214	1.09
29	A	1268	1191	246.74
30	A	1239	1163	68.83
31	A	1213	1139	1.43
32	A	1100	1033	10.62
33	A	1087	1020	0.38
34	A	1059	994	5.75
35	A	999	938	0.02
36	A	989	929	2.91
37	A	984	924	1.53
38	A	913	857	11.43
39	A	824	774	2.59
40	A	798	749	6.36
41	A	609	572	4.10
42	A	514	482	2.94
43	A	392	368	1.13
44	A	379	356	12.90
45	A	354	332	0.69
46	A	335	314	6.50
47	A	302	283	2.50
48	A	277	260	0.01
49	A	265	249	2.26
50	A	223	210	0.94
51	A	209	196	1.86
52	A	167	157	0.07
53	A	127	119	2.57
54	A	40	38	0.65

Unscaled Zero Point Vibrational Energy (zpe) 39481.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 37057.2 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 MP3/6-31G*

A	B	C
0.10544	0.05031	0.04429

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.900	1.128	-0.004
C2	-0.972	-0.089	-0.000
C3	0.473	0.395	-0.001
C4	-1.210	-0.945	-1.255
C5	-1.210	-0.936	1.261
O6	1.346	-0.636	-0.001
O7	0.829	1.551	-0.001
C8	2.728	-0.251	0.000
H9	-1.731	1.746	-0.890
H10	-1.731	1.752	0.877
H11	-2.942	0.793	-0.003
H12	-0.562	-1.825	-1.261
H13	-1.019	-0.365	-2.165
H14	-2.253	-1.277	-1.278
H15	-0.562	-1.816	1.273
H16	-1.020	-0.350	2.167
H17	-2.253	-1.269	1.285
H18	3.288	-1.186	0.003
H19	2.960	0.340	0.888
H20	2.962	0.336	-0.890

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		1.5303	2.4834	2.5172	2.5172	3.6942	2.7616	4.8290	1.0932	1.0932	1.0951	3.4762	2.7703	2.7443	3.4762	2.7700	2.7447	5.6798	5.0036	5.0052
C2	1.5303		1.5234	1.5379	1.5380	2.3814	2.4355	3.7034	2.1763	2.1763	2.1590	2.1840	2.1833	2.1650	2.1840	2.1833	2.1652	4.3981	4.0536	4.0557
C3	2.4834	1.5234		2.4902	2.4894	1.3510	1.2097	2.3459	2.7339	2.7335	3.4384	2.7541	2.7366	3.4437	2.7531	2.7355	3.4431	3.2280	2.6418	2.6441
C4	2.5172	1.5379	2.4902		2.5167	2.8642	3.4585	4.1914	2.7654	3.4774	2.7545	1.0926	1.0954	1.0952	2.7517	3.4789	2.7658	4.6766	4.8618	4.3798
C5	2.5172	1.5380	2.4894	2.5167		2.8666	3.4550	4.1918	3.4775	2.7652	2.7547	2.7515	3.4790	2.7660	1.0926	1.0954	1.0952	4.6772	4.3772	4.8638
O6	3.6942	2.3814	1.3510	2.8642	2.8666		2.2472	1.4348	3.9918	3.9931	4.5202	2.5773	3.2176	3.8726	2.5796	3.2216	3.8743	2.0177	2.0853	2.0852
O7	2.7616	2.4355	1.2097	3.4585	3.4550	2.2472		2.6178	2.7172	2.7142	3.8470	3.8624	3.4312	4.3739	3.8588	3.4252	4.3713	3.6786	2.6071	2.6110
C8	4.8290	3.7034	2.3459	4.1914	4.1918	1.4348	2.6178		4.9664	4.9668	5.7658	3.8593	4.3295	5.2442	3.8592	4.3305	5.2444	1.0893	1.0918	1.0918
H9	1.0932	2.1763	2.7339	2.7654	3.4775	3.9918	2.7172	4.9664		1.7665	1.7783	3.7756	2.5678	3.0930	4.3279	3.7742	3.7546	5.8804	5.2101	4.9007
H10	1.0932	2.1763	2.7335	3.4774	2.7652	3.9931	2.7142	4.9668	1.7665		1.7783	4.3279	3.7744	3.7542	3.7754	2.5673	3.0933	5.8808	4.8993	5.2114
H11	1.0951	2.1590	3.4384	2.7545	2.7547	4.5202	3.8470	5.7658	1.7783	1.7783		3.7545	3.1167	2.5267	3.7548	3.1165	2.5273	6.5365	5.9866	5.9883
H12	3.4762	2.1840	2.7541	1.0926	2.7515	2.5773	3.8624	3.8593	3.7756	4.3279	3.7545		1.7765	1.7774	2.5340	3.7596	3.1067	4.1021	4.6596	4.1506
H13	2.7703	2.1833	2.7366	1.0954	3.4790	3.2176	3.4312	4.3295	2.5678	3.7744	3.1167	1.7765		1.7728	3.7596	4.3323	3.7746	4.8909	5.0651	4.2390
H14	2.7443	2.1650	3.4437	1.0952	2.7660	3.8726	4.3739	5.2442	3.0930	3.7542	2.5267	1.7774	1.7728		3.1075	3.7745	2.5631	5.6876	5.8725	5.4731
H15	3.4762	2.1840	2.7531	2.7517	1.0926	2.5796	3.8588	3.8592	4.3279	3.7754	3.7548	2.5340	3.7596	3.1075		1.7766	1.7774	4.1023	4.1473	4.6615
H16	2.7700	2.1833	2.7355	3.4789	1.0954	3.2216	3.4252	4.3305	3.7742	2.5673	3.1165	3.7596	4.3323	3.7745	1.7766		1.7728	4.8924	4.2370	5.0671
H17	2.7447	2.1652	3.4431	2.7658	1.0952	3.8743	4.3713	5.2444	3.7546	3.0933	2.5273	3.1067	3.7746	2.5631	1.7774	1.7728		5.6879	5.4705	5.8747
H18	5.6798	4.3981	3.2280	4.6766	4.6772	2.0177	3.6786	1.0893	5.8804	5.8808	6.5365	4.1021	4.8909	5.6876	4.1023	4.8924	5.6879		1.7941	1.7941
H19	5.0036	4.0536	2.6418	4.8618	4.3772	2.0853	2.6071	1.0918	5.2101	4.8993	5.9866	4.6596	5.0651	5.8725	4.1473	4.2370	5.4705	1.7941		1.7785
H20	5.0052	4.0557	2.6441	4.3798	4.8638	2.0852	2.6110	1.0918	4.9007	5.2114	5.9883	4.1506	4.2390	5.4731	4.6615	5.0671	5.8747	1.7941	1.7785

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	108.828	C1	C2	C4	110.251
C1	C2	C5	110.247	C2	C1	H9	111.008
C2	C1	H10	111.010	C2	C1	H11	109.527
C2	C3	O6	111.751	C2	C3	O7	125.639
C2	C4	H12	111.119	C2	C4	H13	110.892
C2	C4	H14	109.470	C2	C5	H15	111.111
C2	C5	H16	110.888	C2	C5	H17	109.475
C3	C2	C4	108.865	C3	C2	C5	108.808
C3	O6	C8	114.694	C4	C2	C5	109.807
O6	C3	O7	122.610	O6	C8	H18	105.328
O6	C8	H19	110.514	O6	C8	H20	110.509
H9	C1	H10	107.798	H9	C1	H11	108.711
H10	C1	H11	108.719	H12	C4	H13	108.563
H12	C4	H14	108.666	H13	C4	H14	108.050
H15	C5	H16	108.570	H15	C5	H17	108.663
H16	C5	H17	108.053	H18	C8	H19	110.696
H18	C8	H20	110.687	H19	C8	H20	109.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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