CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-379.556009
Energy at 298.15K	-379.568818
HF Energy	-379.121949
Nuclear repulsion energy	400.964185

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3100	2.98
2	A	3555	3099	1.94
3	A	3553	3098	0.85
4	A	3552	3097	2.37
5	A	3548	3093	4.20
6	A	3547	3092	1.48
7	A	3529	3077	1.11
8	A	3489	3042	6.02
9	A	3371	2939	2.70
10	A	3369	2937	3.79
11	A	3368	2936	1.95
12	A	3328	2902	7.56
13	A	1824	1590	36.16
14	A	1739	1516	4.58
15	A	1733	1511	2.01
16	A	1731	1509	1.18
17	A	1728	1507	0.10
18	A	1724	1503	0.05
19	A	1724	1503	0.00
20	A	1709	1490	4.23
21	A	1692	1476	1.59
22	A	1623	1416	0.21
23	A	1623	1415	9.45
24	A	1607	1401	0.62
25	A	1602	1397	0.34
26	A	1450	1264	21.19
27	A	1413	1232	7.16
28	A	1397	1218	6.47
29	A	1288	1123	203.99
30	A	1269	1106	11.17
31	A	1227	1070	2.39
32	A	1172	1022	0.48
33	A	1163	1014	0.12
34	A	1122	978	28.01
35	A	1084	945	0.02
36	A	1059	923	1.96
37	A	1058	923	1.09
38	A	937	817	3.86
39	A	804	701	4.91
40	A	700	610	3.24
41	A	599	522	3.60
42	A	495	431	0.46
43	A	384	335	0.56
44	A	361	315	3.00
45	A	338	295	0.91
46	A	317	276	5.00
47	A	268	234	2.14
48	A	256	223	0.03
49	A	235	205	0.84
50	A	209	182	0.01
51	A	179	156	0.34
52	A	154	134	0.22
53	A	122	107	1.20
54	A	43	38	0.10

Unscaled Zero Point Vibrational Energy (zpe) 42460.9 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 37021.7 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/STO-3G

A	B	C
0.09992	0.04794	0.04197

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.942	1.170	-0.002
C2	-1.004	-0.085	-0.000
C3	0.498	0.410	-0.001
C4	-1.258	-0.954	-1.282
C5	-1.258	-0.949	1.285
O6	1.373	-0.716	-0.000
O7	0.905	1.599	-0.000
C8	2.768	-0.262	0.000
H9	-1.762	1.790	-0.897
H10	-1.762	1.793	0.890
H11	-3.000	0.855	-0.001
H12	-0.576	-1.821	-1.302
H13	-1.095	-0.358	-2.198
H14	-2.298	-1.324	-1.291
H15	-0.576	-1.816	1.308
H16	-1.095	-0.351	2.198
H17	-2.298	-1.320	1.296
H18	3.396	-1.175	0.003
H19	3.010	0.349	0.897
H20	3.013	0.343	-0.900

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		1.5672	2.5559	2.5725	2.5725	3.8142	2.8800	4.9235	1.1034	1.1034	1.1036	3.5359	2.8062	2.8301	3.5359	2.8061	2.8302	5.8310	5.1005	5.1030
C2	1.5672		1.5819	1.5695	1.5696	2.4593	2.5461	3.7766	2.2125	2.2125	2.2064	2.2116	2.2163	2.2083	2.2116	2.2163	2.2084	4.5335	4.1366	4.1386
C3	2.5559	1.5819		2.5668	2.5665	1.4263	1.2562	2.3676	2.7957	2.7950	3.5263	2.7976	2.8204	3.5345	2.7972	2.8199	3.5343	3.3035	2.6687	2.6714
C4	2.5725	1.5695	2.5668		2.5679	2.9362	3.5833	4.2820	2.8159	3.5384	2.8193	1.1034	1.1039	1.1039	2.8144	3.5365	2.8039	4.8341	4.9667	4.4798
C5	2.5725	1.5696	2.5665	2.5679		2.9376	3.5815	4.2822	3.5384	2.8162	2.8189	2.8143	3.5366	2.8039	1.1034	1.1039	1.1039	4.8334	4.4786	4.9686
O6	3.8142	2.4593	1.4263	2.9362	2.9376		2.3616	1.4677	4.1125	4.1128	4.6466	2.5909	3.3232	3.9384	2.5923	3.3252	3.9393	2.0750	2.1499	2.1498
O7	2.8800	2.5461	1.2562	3.5833	3.5815	2.3616		2.6327	2.8210	2.8187	3.9758	3.9476	3.5579	4.5246	3.9458	3.5547	4.5232	3.7276	2.6074	2.6123
C8	4.9235	3.7766	2.3676	4.2820	4.2822	1.4677	2.6327		5.0537	5.0533	5.8755	3.9130	4.4453	5.3352	3.9131	4.4457	5.3353	1.1080	1.1117	1.1117
H9	1.1034	2.2125	2.7957	2.8159	3.5384	4.1125	2.8210	5.0537		1.7875	1.7913	3.8220	2.5983	3.1842	4.3903	3.8223	3.8425	6.0175	5.2986	4.9890
H10	1.1034	2.2125	2.7950	3.5384	2.8162	4.1128	2.8187	5.0533	1.7875		1.7913	4.3902	3.8222	3.8426	3.8222	2.5985	3.1848	6.0167	4.9860	5.3009
H11	1.1036	2.2064	3.5263	2.8193	2.8189	4.6466	3.9758	5.8755	1.7913	1.7913		3.8379	3.1508	2.6281	3.8376	3.1501	2.6278	6.7109	6.0985	6.1010
H12	3.5359	2.2116	2.7976	1.1034	2.8143	2.5909	3.9476	3.9130	3.8220	4.3902	3.8379		1.7915	1.7922	2.6104	3.8321	3.1566	4.2314	4.7337	4.2102
H13	2.8062	2.2163	2.8204	1.1039	3.5366	3.3232	3.5579	4.4453	2.5983	3.8222	3.1508	1.7915		1.7894	3.8321	4.3961	3.8177	5.0676	5.1893	4.3642
H14	2.8301	2.2083	3.5345	1.1039	2.8039	3.9384	4.5246	5.3352	3.1842	3.8426	2.6281	1.7922	1.7894		3.1568	3.8177	2.5870	5.8418	5.9807	5.5801
H15	3.5359	2.2116	2.7972	2.8144	1.1034	2.5923	3.9458	3.9131	4.3903	3.8222	3.8376	2.6104	3.8321	3.1568		1.7915	1.7921	4.2305	4.2095	4.7349
H16	2.8061	2.2163	2.8199	3.5365	1.1039	3.3252	3.5547	4.4457	3.8223	2.5985	3.1501	3.8321	4.3961	3.8177	1.7915		1.7894	5.0665	4.3631	5.1915
H17	2.8302	2.2084	3.5343	2.8039	1.1039	3.9393	4.5232	5.3353	3.8425	3.1848	2.6278	3.1566	3.8177	2.5870	1.7921	1.7894		5.8412	5.5789	5.9824
H18	5.8310	4.5335	3.3035	4.8341	4.8334	2.0750	3.7276	1.1080	6.0175	6.0167	6.7109	4.2314	5.0676	5.8418	4.2305	5.0665	5.8412		1.8076	1.8076
H19	5.1005	4.1366	2.6687	4.9667	4.4786	2.1499	2.6074	1.1117	5.2986	4.9860	6.0985	4.7337	5.1893	5.9807	4.2095	4.3631	5.5789	1.8076		1.7968
H20	5.1030	4.1386	2.6714	4.4798	4.9686	2.1498	2.6123	1.1117	4.9890	5.3009	6.1010	4.2102	4.3642	5.5801	4.7349	5.1915	5.9824	1.8076	1.7968

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	108.515	C1	C2	C4	110.198
C1	C2	C5	110.195	C2	C1	H9	110.685
C2	C1	H10	110.683	C2	C1	H11	110.195
C2	C3	O6	109.567	C2	C3	O7	127.186
C2	C4	H12	110.455	C2	C4	H13	110.788
C2	C4	H14	110.163	C2	C5	H15	110.453
C2	C5	H16	110.787	C2	C5	H17	110.166
C3	C2	C4	109.073	C3	C2	C5	109.050
C3	O6	C8	109.784	C4	C2	C5	109.777
O6	C3	O7	123.247	O6	C8	H18	106.504
O6	C8	H19	112.179	O6	C8	H20	112.171
H9	C1	H10	108.190	H9	C1	H11	108.506
H10	C1	H11	108.509	H12	C4	H13	108.511
H12	C4	H14	108.569	H13	C4	H14	108.287
H15	C5	H16	108.511	H15	C5	H17	108.567
H16	C5	H17	108.287	H18	C8	H19	109.048
H18	C8	H20	109.042	H19	C8	H20	107.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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