CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-385.205437
Energy at 298.15K	-385.219060
HF Energy	-383.965320
Nuclear repulsion energy	410.889316

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=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3080	12.79
2	A	3206	3047	19.69
3	A	3201	3042	25.70
4	A	3199	3040	16.70
5	A	3197	3039	0.86
6	A	3189	3031	24.30
7	A	3174	3017	21.65
8	A	3173	3016	9.56
9	A	3105	2951	35.40
10	A	3089	2936	19.29
11	A	3080	2928	11.88
12	A	3079	2926	26.76
13	A	1815	1725	164.07
14	A	1522	1446	34.55
15	A	1505	1430	13.97
16	A	1499	1425	4.10
17	A	1496	1422	6.06
18	A	1489	1415	7.20
19	A	1486	1412	0.02
20	A	1481	1407	0.33
21	A	1475	1402	4.68
22	A	1473	1400	0.04
23	A	1423	1352	12.71
24	A	1398	1329	5.27
25	A	1387	1318	4.65
26	A	1342	1276	98.97
27	A	1281	1217	8.27
28	A	1258	1196	1.48
29	A	1220	1159	177.80
30	A	1195	1136	144.06
31	A	1184	1125	1.19
32	A	1066	1014	11.31
33	A	1053	1001	0.33
34	A	1032	981	4.12
35	A	967	919	3.68
36	A	966	918	1.15
37	A	963	915	0.02
38	A	895	851	11.08
39	A	808	768	3.58
40	A	780	741	3.40
41	A	598	568	2.76
42	A	502	477	2.46
43	A	380	361	0.98
44	A	368	350	11.24
45	A	345	328	0.48
46	A	326	310	5.60
47	A	301	286	1.50
48	A	281	267	0.03
49	A	266	252	2.23
50	A	218	207	0.50
51	A	206	196	1.24
52	A	170	161	0.01
53	A	127	121	2.08
54	A	41	39	0.49

Unscaled Zero Point Vibrational Energy (zpe) 38759.6 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 36837.1 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=FULL/cc-pVDZ

A	B	C
0.10481	0.05043	0.04427

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.900	1.128	-0.003
C2	-0.971	-0.088	-0.000
C3	0.473	0.400	-0.000
C4	-1.207	-0.944	-1.255
C5	-1.208	-0.939	1.259
O6	1.340	-0.646	-0.000
O7	0.835	1.561	-0.000
C8	2.721	-0.255	0.000
H9	-1.729	1.753	-0.893
H10	-1.729	1.756	0.884
H11	-2.950	0.793	-0.002
H12	-0.544	-1.822	-1.266
H13	-1.028	-0.359	-2.172
H14	-2.254	-1.293	-1.273
H15	-0.544	-1.816	1.274
H16	-1.028	-0.349	2.173
H17	-2.254	-1.288	1.278
H18	3.293	-1.190	0.002
H19	2.957	0.343	0.892
H20	2.958	0.340	-0.894

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		1.5301	2.4821	2.5179	2.5179	3.6935	2.7693	4.8230	1.1007	1.1007	1.1023	3.4830	2.7706	2.7566	3.4830	2.7703	2.7568	5.6866	5.0003	5.0014
C2	1.5301		1.5242	1.5375	1.5376	2.3769	2.4458	3.6951	2.1817	2.1817	2.1668	2.1884	2.1897	2.1723	2.1884	2.1897	2.1724	4.4037	4.0505	4.0519
C3	2.4821	1.5242		2.4913	2.4907	1.3588	1.2163	2.3410	2.7341	2.7336	3.4459	2.7517	2.7468	3.4529	2.7509	2.7460	3.4526	3.2373	2.6397	2.6413
C4	2.5179	1.5375	2.4913		2.5138	2.8550	3.4677	4.1811	2.7706	3.4846	2.7613	1.1002	1.1029	1.1029	2.7557	3.4842	2.7623	4.6792	4.8590	4.3742
C5	2.5179	1.5376	2.4907	2.5138		2.8566	3.4654	4.1814	3.4846	2.7705	2.7613	2.7557	3.4843	2.7624	1.1002	1.1029	1.1029	4.6796	4.3726	4.8604
O6	3.6935	2.3769	1.3588	2.8550	2.8566		2.2648	1.4354	3.9961	3.9968	4.5249	2.5553	3.2254	3.8665	2.5569	3.2281	3.8677	2.0275	2.0955	2.0955
O7	2.7693	2.4458	1.2163	3.4677	3.4654	2.2648		2.6181	2.7218	2.7196	3.8625	3.8662	3.4458	4.3942	3.8639	3.4419	4.3925	3.6894	2.6043	2.6069
C8	4.8230	3.6951	2.3410	4.1811	4.1814	1.4354	2.6181		4.9626	4.9627	5.7669	3.8358	4.3335	5.2386	3.8359	4.3343	5.2388	1.0964	1.0998	1.0999
H9	1.1007	2.1817	2.7341	2.7706	3.4846	3.9961	2.7218	4.9626		1.7768	1.7901	3.7840	2.5665	3.1138	4.3394	3.7824	3.7724	5.8890	5.2086	4.8954
H10	1.1007	2.1817	2.7336	3.4846	2.7705	3.9968	2.7196	4.9627	1.7768		1.7902	4.3393	3.7826	3.7722	3.7838	2.5662	3.1141	5.8892	4.8944	5.2094
H11	1.1023	2.1668	3.4459	2.7613	2.7613	4.5249	3.8625	5.7669	1.7901	1.7902		3.7714	3.1196	2.5403	3.7715	3.1193	2.5405	6.5505	5.9911	5.9924
H12	3.4830	2.1884	2.7517	1.1002	2.7557	2.5553	3.8662	3.8358	3.7840	4.3393	3.7714		1.7876	1.7896	2.5394	3.7723	3.1114	4.0898	4.6473	4.1323
H13	2.7706	2.1897	2.7468	1.1029	3.4843	3.2254	3.4458	4.3335	2.5665	3.7826	3.1196	1.7876		1.7844	3.7723	4.3455	3.7778	4.9077	5.0754	4.2438
H14	2.7566	2.1723	3.4529	1.1029	2.7624	3.8665	4.3942	5.2386	3.1138	3.7722	2.5403	1.7896	1.7844		3.1118	3.7778	2.5515	5.6922	5.8749	5.4749
H15	3.4830	2.1884	2.7509	2.7557	1.1002	2.5569	3.8639	3.8359	4.3394	3.7838	3.7715	2.5394	3.7723	3.1118		1.7877	1.7896	4.0900	4.1302	4.6486
H16	2.7703	2.1897	2.7460	3.4842	1.1029	3.2281	3.4419	4.3343	3.7824	2.5662	3.1193	3.7723	4.3455	3.7778	1.7877		1.7844	4.9087	4.2426	5.0767
H17	2.7568	2.1724	3.4526	2.7623	1.1029	3.8677	4.3925	5.2388	3.7724	3.1141	2.5405	3.1114	3.7778	2.5515	1.7896	1.7844		5.6924	5.4733	5.8764
H18	5.6866	4.4037	3.2373	4.6792	4.6796	2.0275	3.6894	1.0964	5.8890	5.8892	6.5505	4.0898	4.9077	5.6922	4.0900	4.9087	5.6924		1.8048	1.8047
H19	5.0003	4.0505	2.6397	4.8590	4.3726	2.0955	2.6043	1.0998	5.2086	4.8944	5.9911	4.6473	5.0754	5.8749	4.1302	4.2426	5.4733	1.8048		1.7861
H20	5.0014	4.0519	2.6413	4.3742	4.8604	2.0955	2.6069	1.0999	4.8954	5.2094	5.9924	4.1323	4.2438	5.4749	4.6486	5.0767	5.8764	1.8047	1.7861

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	108.708	C1	C2	C4	110.327
C1	C2	C5	110.322	C2	C1	H9	110.998
C2	C1	H10	110.999	C2	C1	H11	109.727
C2	C3	O6	110.935	C2	C3	O7	125.998
C2	C4	H12	111.043	C2	C4	H13	110.979
C2	C4	H14	109.616	C2	C5	H15	111.036
C2	C5	H16	110.976	C2	C5	H17	109.619
C3	C2	C4	108.913	C3	C2	C5	108.871
C3	O6	C8	113.791	C4	C2	C5	109.663
O6	C3	O7	123.067	O6	C8	H18	105.633
O6	C8	H19	110.799	O6	C8	H20	110.796
H9	C1	H10	107.635	H9	C1	H11	108.701
H10	C1	H11	108.707	H12	C4	H13	108.472
H12	C4	H14	108.653	H13	C4	H14	107.994
H15	C5	H16	108.477	H15	C5	H17	108.652
H16	C5	H17	107.996	H18	C8	H19	110.517
H18	C8	H20	110.509	H19	C8	H20	108.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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