CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-379.558942
Energy at 298.15K	-379.571754
HF Energy	-379.122042
Nuclear repulsion energy	401.021068

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3161	2.97
2	A	3555	3160	1.93
3	A	3554	3159	0.85
4	A	3553	3158	2.36
5	A	3548	3154	4.19
6	A	3547	3153	1.47
7	A	3530	3138	1.10
8	A	3490	3102	6.01
9	A	3372	2997	2.70
10	A	3369	2995	3.79
11	A	3368	2994	1.95
12	A	3329	2959	7.56
13	A	1824	1621	36.18
14	A	1739	1546	4.59
15	A	1733	1540	2.02
16	A	1731	1539	1.19
17	A	1728	1536	0.10
18	A	1724	1533	0.05
19	A	1724	1532	0.00
20	A	1710	1520	4.24
21	A	1692	1504	1.59
22	A	1624	1443	0.22
23	A	1623	1443	9.42
24	A	1607	1428	0.61
25	A	1602	1424	0.33
26	A	1450	1289	21.25
27	A	1413	1256	7.16
28	A	1397	1242	6.46
29	A	1288	1145	203.99
30	A	1269	1128	10.98
31	A	1227	1091	2.39
32	A	1172	1042	0.48
33	A	1163	1034	0.12
34	A	1122	997	28.02
35	A	1084	964	0.02
36	A	1059	941	1.97
37	A	1059	941	1.09
38	A	937	833	3.87
39	A	804	714	4.91
40	A	700	622	3.24
41	A	599	532	3.59
42	A	495	440	0.46
43	A	385	342	0.56
44	A	361	321	2.99
45	A	338	301	0.91
46	A	317	282	5.01
47	A	268	238	2.13
48	A	256	228	0.03
49	A	235	209	0.85
50	A	209	186	0.01
51	A	179	159	0.34
52	A	154	137	0.22
53	A	122	109	1.20
54	A	43	39	0.10

Unscaled Zero Point Vibrational Energy (zpe) 42469.3 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 37750.9 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/STO-3G

A	B	C
0.09996	0.04795	0.04198

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

Geometric Data calculated at MP2=FULL/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	-0.000
C4	-1.258	-0.954	-1.282
C5	-1.258	-0.949	1.285
O6	1.372	-0.716	-0.000
O7	0.905	1.598	-0.000
C8	2.768	-0.262	0.000
H9	-1.762	1.789	-0.897
H10	-1.761	1.793	0.890
H11	-3.000	0.855	-0.001
H12	-0.576	-1.821	-1.302
H13	-1.094	-0.358	-2.197
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	1.295
H18	3.396	-1.174	0.003
H19	3.010	0.348	0.897
H20	3.012	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		1.5668	2.5554	2.5720	2.5720	3.8136	2.8795	4.9227	1.1033	1.1033	1.1035	3.5353	2.8057	2.8296	3.5353	2.8056	2.8297	5.8303	5.0998	5.1023
C2	1.5668		1.5815	1.5692	1.5692	2.4589	2.5457	3.7761	2.2122	2.2122	2.2061	2.2113	2.2160	2.2080	2.2113	2.2160	2.2081	4.5331	4.1361	4.1382
C3	2.5554	1.5815		2.5662	2.5659	1.4262	1.2562	2.3674	2.7952	2.7946	3.5258	2.7971	2.8199	3.5339	2.7968	2.8194	3.5337	3.3032	2.6686	2.6712
C4	2.5720	1.5692	2.5662		2.5673	2.9358	3.5827	4.2814	2.8154	3.5378	2.8188	1.1033	1.1039	1.1038	2.8139	3.5360	2.8034	4.8335	4.9661	4.4793
C5	2.5720	1.5692	2.5659	2.5673		2.9371	3.5809	4.2816	3.5378	2.8157	2.8184	2.8139	3.5360	2.8034	1.1033	1.1039	1.1038	4.8328	4.4781	4.9679
O6	3.8136	2.4589	1.4262	2.9358	2.9371		2.3614	1.4675	4.1119	4.1123	4.6460	2.5905	3.3227	3.9378	2.5920	3.3248	3.9388	2.0749	2.1497	2.1496
O7	2.8795	2.5457	1.2562	3.5827	3.5809	2.3614		2.6324	2.8205	2.8182	3.9752	3.9471	3.5573	4.5240	3.9453	3.5542	4.5226	3.7273	2.6073	2.6121
C8	4.9227	3.7761	2.3674	4.2814	4.2816	1.4675	2.6324		5.0530	5.0526	5.8748	3.9125	4.4447	5.3345	3.9126	4.4451	5.3346	1.1079	1.1116	1.1116
H9	1.1033	2.2122	2.7952	2.8154	3.5378	4.1119	2.8205	5.0530		1.7873	1.7911	3.8215	2.5979	3.1837	4.3897	3.8218	3.8420	6.0168	5.2980	4.9884
H10	1.1033	2.2122	2.7946	3.5378	2.8157	4.1123	2.8182	5.0526	1.7873		1.7911	4.3897	3.8217	3.8421	3.8216	2.5981	3.1843	6.0160	4.9855	5.3003
H11	1.1035	2.2061	3.5258	2.8188	2.8184	4.6460	3.9752	5.8748	1.7911	1.7911		3.8374	3.1504	2.6277	3.8371	3.1497	2.6274	6.7102	6.0978	6.1003
H12	3.5353	2.2113	2.7971	1.1033	2.8139	2.5905	3.9471	3.9125	3.8215	4.3897	3.8374		1.7913	1.7920	2.6100	3.8316	3.1562	4.2309	4.7331	4.2098
H13	2.8057	2.2160	2.8199	1.1039	3.5360	3.3227	3.5573	4.4447	2.5979	3.8217	3.1504	1.7913		1.7892	3.8316	4.3955	3.8172	5.0670	5.1887	4.3637
H14	2.8296	2.2080	3.5339	1.1038	2.8034	3.9378	4.5240	5.3345	3.1837	3.8421	2.6277	1.7920	1.7892		3.1564	3.8171	2.5866	5.8412	5.9800	5.5795
H15	3.5353	2.2113	2.7968	2.8139	1.1033	2.5920	3.9453	3.9126	4.3897	3.8216	3.8371	2.6100	3.8316	3.1564		1.7913	1.7919	4.2300	4.2091	4.7344
H16	2.8056	2.2160	2.8194	3.5360	1.1039	3.3248	3.5542	4.4451	3.8218	2.5981	3.1497	3.8316	4.3955	3.8171	1.7913		1.7892	5.0660	4.3626	5.1909
H17	2.8297	2.2081	3.5337	2.8034	1.1038	3.9388	4.5226	5.3346	3.8420	3.1843	2.6274	3.1562	3.8172	2.5866	1.7919	1.7892		5.8406	5.5783	5.9818
H18	5.8303	4.5331	3.3032	4.8335	4.8328	2.0749	3.7273	1.1079	6.0168	6.0160	6.7102	4.2309	5.0670	5.8412	4.2300	5.0660	5.8406		1.8074	1.8074
H19	5.0998	4.1361	2.6686	4.9661	4.4781	2.1497	2.6073	1.1116	5.2980	4.9855	6.0978	4.7331	5.1887	5.9800	4.2091	4.3626	5.5783	1.8074		1.7966
H20	5.1023	4.1382	2.6712	4.4793	4.9679	2.1496	2.6121	1.1116	4.9884	5.3003	6.1003	4.2098	4.3637	5.5795	4.7344	5.1909	5.9818	1.8074	1.7966

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	108.516	C1	C2	C4	110.198
C1	C2	C5	110.194	C2	C1	H9	110.689
C2	C1	H10	110.688	C2	C1	H11	110.200
C2	C3	O6	109.571	C2	C3	O7	127.185
C2	C4	H12	110.460	C2	C4	H13	110.793
C2	C4	H14	110.168	C2	C5	H15	110.458
C2	C5	H16	110.792	C2	C5	H17	110.171
C3	C2	C4	109.073	C3	C2	C5	109.051
C3	O6	C8	109.788	C4	C2	C5	109.777
O6	C3	O7	123.244	O6	C8	H18	106.508
O6	C8	H19	112.182	O6	C8	H20	112.175
H9	C1	H10	108.185	H9	C1	H11	108.501
H10	C1	H11	108.504	H12	C4	H13	108.505
H12	C4	H14	108.564	H13	C4	H14	108.282
H15	C5	H16	108.506	H15	C5	H17	108.562
H16	C5	H17	108.282	H18	C8	H19	109.044
H18	C8	H20	109.038	H19	C8	H20	107.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

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