CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-71.847493
Energy at 298.15K	-71.860778
HF Energy	-71.129519
Nuclear repulsion energy	222.499620

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3112	29.33
2	A	3185	3078	43.63
3	A	3156	3049	61.34
4	A	3152	3046	22.98
5	A	3147	3041	24.81
6	A	3139	3034	76.64
7	A	3127	3021	36.74
8	A	3123	3018	18.93
9	A	3065	2962	49.69
10	A	3031	2929	37.26
11	A	3025	2923	22.23
12	A	3024	2922	50.94
13	A	1608	1554	122.02
14	A	1542	1490	23.73
15	A	1529	1477	16.44
16	A	1529	1477	9.01
17	A	1521	1470	4.51
18	A	1517	1466	0.26
19	A	1515	1464	0.16
20	A	1508	1458	7.22
21	A	1507	1456	0.23
22	A	1476	1426	5.67
23	A	1463	1414	10.07
24	A	1441	1393	6.20
25	A	1435	1386	8.72
26	A	1321	1276	34.30
27	A	1281	1238	7.11
28	A	1265	1222	4.26
29	A	1188	1148	27.36
30	A	1154	1115	0.90
31	A	1139	1101	333.73
32	A	1075	1039	32.90
33	A	1073	1037	0.02
34	A	997	963	0.01
35	A	970	937	3.04
36	A	964	931	1.38
37	A	952	920	14.26
38	A	846	817	10.86
39	A	747	722	10.15
40	A	722	698	2.98
41	A	571	552	3.58
42	A	484	468	3.37
43	A	376	363	1.23
44	A	351	339	6.99
45	A	336	325	0.44
46	A	312	302	10.86
47	A	282	273	3.62
48	A	262	253	0.02
49	A	249	240	3.64
50	A	211	204	0.96
51	A	190	184	3.01
52	A	150	145	0.46
53	A	123	119	5.12
54	A	43	42	0.54

Unscaled Zero Point Vibrational Energy (zpe) 38309.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 37018.7 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-31G

A	B	C
0.09934	0.04726	0.04142

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.971	1.140	-0.001
C2	-1.003	-0.094	-0.000
C3	0.461	0.418	-0.000
C4	-1.240	-0.972	-1.287
C5	-1.240	-0.970	1.289
O6	1.390	-0.657	-0.000
O7	0.845	1.632	-0.000
C8	2.842	-0.264	0.000
H9	-1.810	1.771	-0.899
H10	-1.810	1.773	0.896
H11	-3.021	0.774	-0.001
H12	-0.577	-1.860	-1.285
H13	-1.046	-0.381	-2.208
H14	-2.299	-1.309	-1.304
H15	-0.577	-1.858	1.288
H16	-1.046	-0.377	2.209
H17	-2.299	-1.307	1.307
H18	3.373	-1.229	0.002
H19	3.069	0.331	0.904
H20	3.070	0.328	-0.906

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		1.5685	2.5375	2.5786	2.5786	3.8116	2.8592	5.0134	1.1097	1.1097	1.1116	3.5486	2.8360	2.7934	3.5486	2.8360	2.7935	5.8457	5.1840	5.1856
C2	1.5685		1.5515	1.5757	1.5757	2.4589	2.5293	3.8487	2.2226	2.2226	2.1964	2.2251	2.2274	2.2037	2.2251	2.2274	2.2038	4.5210	4.1928	4.1940
C3	2.5375	1.5515		2.5458	2.5456	1.4204	1.2736	2.4760	2.7925	2.7924	3.5003	2.8136	2.7901	3.5075	2.8133	2.7897	3.5074	3.3451	2.7611	2.7628
C4	2.5786	1.5757	2.5458		2.5756	2.9451	3.5757	4.3380	2.8288	3.5532	2.8060	1.1082	1.1118	1.1119	2.8027	3.5516	2.8215	4.7965	5.0064	4.5178
C5	2.5786	1.5757	2.5456	2.5756		2.9458	3.5746	4.3380	3.5532	2.8287	2.8061	2.8028	3.5516	2.8215	1.1083	1.1118	1.1119	4.7960	4.5171	5.0075
O6	3.8116	2.4589	1.4204	2.9451	2.9458		2.3527	1.5036	4.1163	4.1167	4.6374	2.6398	3.2992	3.9674	2.6406	3.3004	3.9679	2.0636	2.1473	2.1472
O7	2.8592	2.5293	1.2736	3.5757	3.5746	2.3527		2.7529	2.8065	2.8056	3.9602	3.9835	3.5362	4.4988	3.9825	3.5343	4.4979	3.8177	2.7299	2.7329
C8	5.0134	3.8487	2.4760	4.3380	4.3380	1.5036	2.7529		5.1560	5.1561	5.9536	3.9858	4.4723	5.4060	3.9858	4.4724	5.4060	1.1020	1.1059	1.1059
H9	1.1097	2.2226	2.7925	2.8288	3.5532	4.1163	2.8065	5.1560		1.7950	1.8081	3.8545	2.6329	3.1454	4.4131	3.8549	3.8184	6.0560	5.3966	5.0885
H10	1.1097	2.2226	2.7924	3.5532	2.8287	4.1167	2.8056	5.1561	1.7950		1.8081	4.4131	3.8550	3.8183	3.8544	2.6327	3.1453	6.0557	5.0869	5.3985
H11	1.1116	2.1964	3.5003	2.8060	2.8061	4.6374	3.9602	5.9536	1.8081	1.8081		3.8156	3.1795	2.5607	3.8157	3.1796	2.5609	6.7002	6.1722	6.1737
H12	3.5486	2.2251	2.8136	1.1082	2.8028	2.6398	3.9835	3.9858	3.8545	4.4131	3.8156		1.8055	1.8086	2.5730	3.8244	3.1605	4.2019	4.7838	4.2698
H13	2.8360	2.2274	2.7901	1.1118	3.5516	3.2992	3.5362	4.4723	2.6329	3.8550	3.1795	1.8055		1.8030	3.8244	4.4174	3.8450	5.0128	5.2079	4.3745
H14	2.7934	2.2037	3.5075	1.1119	2.8215	3.9674	4.4988	5.4060	3.1454	3.8183	2.5607	1.8086	1.8030		3.1605	3.8449	2.6108	5.8214	6.0319	5.6274
H15	3.5486	2.2251	2.8133	2.8027	1.1083	2.6406	3.9825	3.9858	4.4131	3.8544	3.8157	2.5730	3.8244	3.1605		1.8055	1.8086	4.2012	4.2695	4.7844
H16	2.8360	2.2274	2.7897	3.5516	1.1118	3.3004	3.5343	4.4724	3.8549	2.6327	3.1796	3.8244	4.4174	3.8449	1.8055		1.8030	5.0119	4.3738	5.2092
H17	2.7935	2.2038	3.5074	2.8215	1.1119	3.9679	4.4979	5.4060	3.8184	3.1453	2.5609	3.1605	3.8450	2.6108	1.8086	1.8030		5.8209	5.6267	6.0329
H18	5.8457	4.5210	3.3451	4.7965	4.7960	2.0636	3.8177	1.1020	6.0560	6.0557	6.7002	4.2019	5.0128	5.8214	4.2012	5.0119	5.8209		1.8280	1.8279
H19	5.1840	4.1928	2.7611	5.0064	4.5171	2.1473	2.7299	1.1059	5.3966	5.0869	6.1722	4.7838	5.2079	6.0319	4.2695	4.3738	5.6267	1.8280		1.8101
H20	5.1856	4.1940	2.7628	4.5178	5.0075	2.1472	2.7329	1.1059	5.0885	5.3985	6.1737	4.2698	4.3745	5.6274	4.7844	5.2092	6.0329	1.8279	1.8101

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	108.837	C1	C2	C4	110.189
C1	C2	C5	110.187	C2	C1	H9	111.009
C2	C1	H10	111.011	C2	C1	H11	108.874
C2	C3	O6	111.588	C2	C3	O7	126.816
C2	C4	H12	110.794	C2	C4	H13	110.767
C2	C4	H14	108.939	C2	C5	H15	110.791
C2	C5	H16	110.766	C2	C5	H17	108.940
C3	C2	C4	108.994	C3	C2	C5	108.976
C3	O6	C8	115.698	C4	C2	C5	109.628
O6	C3	O7	121.596	O6	C8	H18	103.666
O6	C8	H19	109.813	O6	C8	H20	109.806
H9	C1	H10	107.953	H9	C1	H11	108.973
H10	C1	H11	108.975	H12	C4	H13	108.835
H12	C4	H14	109.106	H13	C4	H14	108.351
H15	C5	H16	108.838	H15	C5	H17	109.104
H16	C5	H17	108.352	H18	C8	H19	111.772
H18	C8	H20	111.768	H19	C8	H20	109.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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