CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-384.574437
Energy at 298.15K	-384.587906
HF Energy	-383.755579
Nuclear repulsion energy	404.552565

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3068	12.31
2	A	3190	3031	20.98
3	A	3169	3011	32.56
4	A	3165	3007	4.35
5	A	3159	3002	20.60
6	A	3149	2992	38.15
7	A	3137	2980	23.21
8	A	3135	2978	12.48
9	A	3094	2940	24.46
10	A	3062	2910	21.83
11	A	3055	2903	11.15
12	A	3054	2902	30.65
13	A	1666	1583	107.73
14	A	1588	1509	22.08
15	A	1574	1495	12.91
16	A	1572	1494	7.27
17	A	1566	1488	4.64
18	A	1565	1487	0.01
19	A	1559	1481	0.18
20	A	1555	1477	6.08
21	A	1554	1476	0.37
22	A	1507	1432	5.36
23	A	1493	1418	9.21
24	A	1469	1396	5.73
25	A	1463	1390	7.35
26	A	1344	1277	29.26
27	A	1295	1230	2.77
28	A	1278	1214	2.26
29	A	1203	1143	34.86
30	A	1177	1118	2.09
31	A	1175	1117	327.89
32	A	1091	1036	3.00
33	A	1091	1036	23.39
34	A	1015	964	0.02
35	A	982	933	1.78
36	A	971	922	1.30
37	A	960	912	14.39
38	A	858	815	9.54
39	A	772	734	7.85
40	A	749	712	4.46
41	A	592	562	2.73
42	A	504	479	2.96
43	A	392	372	1.21
44	A	366	347	6.99
45	A	349	332	0.88
46	A	323	307	11.15
47	A	291	277	4.01
48	A	266	253	0.02
49	A	253	240	2.59
50	A	218	207	0.76
51	A	198	188	2.82
52	A	132	126	3.61
53	A	121	115	1.23
54	A	48	46	0.37

Unscaled Zero Point Vibrational Energy (zpe) 38870.5 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 36930.8 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/6-31G

A	B	C
0.10213	0.04856	0.04259

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.940	1.126	-0.000
C2	-0.989	-0.094	-0.000
C3	0.455	0.409	-0.000
C4	-1.225	-0.958	-1.271
C5	-1.225	-0.957	1.271
O6	1.369	-0.650	-0.000
O7	0.830	1.605	-0.000
C8	2.805	-0.257	0.000
H9	-1.776	1.750	-0.889
H10	-1.776	1.751	0.887
H11	-2.982	0.775	-0.000
H12	-0.565	-1.833	-1.272
H13	-1.035	-0.369	-2.180
H14	-2.272	-1.296	-1.291
H15	-0.564	-1.832	1.273
H16	-1.034	-0.367	2.180
H17	-2.271	-1.295	1.292
H18	3.338	-1.209	0.003
H19	3.032	0.333	0.893
H20	3.034	0.328	-0.896

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		1.5471	2.5005	2.5432	2.5433	3.7556	2.8116	4.9429	1.0978	1.0978	1.0994	3.5022	2.7944	2.7644	3.5022	2.7943	2.7644	5.7720	5.1143	5.1172
C2	1.5471		1.5291	1.5547	1.5548	2.4223	2.4889	3.7974	2.1931	2.1931	2.1738	2.1959	2.1980	2.1810	2.1959	2.1981	2.1810	4.4685	4.1414	4.1432
C3	2.5005	1.5291		2.5113	2.5112	1.3986	1.2533	2.4425	2.7510	2.7509	3.4564	2.7718	2.7528	3.4652	2.7717	2.7526	3.4652	3.3060	2.7288	2.7314
C4	2.5432	1.5547	2.5113		2.5422	2.9048	3.5224	4.2836	2.7897	3.5067	2.7748	1.0966	1.1000	1.0996	2.7699	3.5065	2.7885	4.7448	4.9475	4.4652
C5	2.5433	1.5548	2.5112	2.5422		2.9051	3.5219	4.2834	3.5068	2.7897	2.7748	2.7699	3.5065	2.7885	1.0966	1.1000	1.0996	4.7432	4.4648	4.9488
O6	3.7556	2.4223	1.3986	2.9048	2.9051		2.3182	1.4890	4.0548	4.0549	4.5777	2.5986	3.2568	3.9158	2.5989	3.2573	3.9161	2.0474	2.1290	2.1290
O7	2.8116	2.4889	1.2533	3.5224	3.5219	2.3182		2.7143	2.7578	2.7574	3.9016	3.9218	3.4825	4.4387	3.9213	3.4817	4.4383	3.7692	2.6954	2.7001
C8	4.9429	3.7974	2.4425	4.2836	4.2834	1.4890	2.7143		5.0803	5.0802	5.8781	3.9310	4.4168	5.3400	3.9307	4.4166	5.3399	1.0906	1.0945	1.0945
H9	1.0978	2.1931	2.7510	2.7897	3.5068	4.0548	2.7578	5.0803		1.7760	1.7874	3.8017	2.5904	3.1121	4.3558	3.8019	3.7779	5.9759	5.3206	5.0165
H10	1.0978	2.1931	2.7509	3.5067	2.7897	4.0549	2.7574	5.0802	1.7760		1.7874	4.3558	3.8019	3.7779	3.8017	2.5904	3.1121	5.9749	5.0135	5.3241
H11	1.0994	2.1738	3.4564	2.7748	2.7748	4.5777	3.9016	5.8781	1.7874	1.7874		3.7760	3.1388	2.5409	3.7760	3.1388	2.5409	6.6240	6.0963	6.0988
H12	3.5022	2.1959	2.7718	1.0966	2.7699	2.5986	3.9218	3.9310	3.8017	4.3558	3.7760		1.7856	1.7897	2.5450	3.7797	3.1267	4.1530	4.7239	4.2143
H13	2.7944	2.1980	2.7528	1.1000	3.5065	3.2568	3.4825	4.4168	2.5904	3.8019	3.1388	1.7856		1.7831	3.7797	4.3607	3.8004	4.9593	5.1458	4.3233
H14	2.7644	2.1810	3.4652	1.0996	2.7885	3.9158	4.4387	5.3400	3.1121	3.7779	2.5409	1.7897	1.7831		3.1268	3.8004	2.5830	5.7579	5.9629	5.5627
H15	3.5022	2.1959	2.7717	2.7699	1.0966	2.5989	3.9213	3.9307	4.3558	3.8017	3.7760	2.5450	3.7797	3.1268		1.7856	1.7897	4.1510	4.2151	4.7242
H16	2.7943	2.1981	2.7526	3.5065	1.1000	3.2573	3.4817	4.4166	3.8019	2.5904	3.1388	3.7797	4.3607	3.8004	1.7856		1.7831	4.9566	4.3229	5.1479
H17	2.7644	2.1810	3.4652	2.7885	1.0996	3.9161	4.4383	5.3399	3.7779	3.1121	2.5409	3.1267	3.8004	2.5830	1.7897	1.7831		5.7565	5.5624	5.9640
H18	5.7720	4.4685	3.3060	4.7448	4.7432	2.0474	3.7692	1.0906	5.9759	5.9749	6.6240	4.1530	4.9593	5.7579	4.1510	4.9566	5.7565		1.8061	1.8061
H19	5.1143	4.1414	2.7288	4.9475	4.4648	2.1290	2.6954	1.0945	5.3206	5.0135	6.0963	4.7239	5.1458	5.9629	4.2151	4.3229	5.5624	1.8061		1.7889
H20	5.1172	4.1432	2.7314	4.4652	4.9488	2.1290	2.7001	1.0945	5.0165	5.3241	6.0988	4.2143	4.3233	5.5627	4.7242	5.1479	5.9640	1.8061	1.7889

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	108.751	C1	C2	C4	110.150
C1	C2	C5	110.149	C2	C1	H9	110.889
C2	C1	H10	110.889	C2	C1	H11	109.278
C2	C3	O6	111.581	C2	C3	O7	126.614
C2	C4	H12	110.646	C2	C4	H13	110.615
C2	C4	H14	109.304	C2	C5	H15	110.644
C2	C5	H16	110.615	C2	C5	H17	109.304
C3	C2	C4	109.043	C3	C2	C5	109.037
C3	O6	C8	115.494	C4	C2	C5	109.683
O6	C3	O7	121.805	O6	C8	H18	103.995
O6	C8	H19	110.058	O6	C8	H20	110.053
H9	C1	H10	107.981	H9	C1	H11	108.876
H10	C1	H11	108.877	H12	C4	H13	108.759
H12	C4	H14	109.151	H13	C4	H14	108.319
H15	C5	H16	108.761	H15	C5	H17	109.150
H16	C5	H17	108.320	H18	C8	H19	111.500
H18	C8	H20	111.493	H19	C8	H20	109.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

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