CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-385.388180
Energy at 298.15K	-385.401908
HF Energy	-384.018878
Nuclear repulsion energy	412.400037

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3064	13.50
2	A	3199	3030	19.36
3	A	3187	3018	29.16
4	A	3184	3015	11.79
5	A	3182	3014	9.11
6	A	3173	3005	29.41
7	A	3158	2991	24.05
8	A	3157	2990	10.04
9	A	3107	2942	31.67
10	A	3083	2920	19.38
11	A	3074	2911	10.68
12	A	3072	2910	26.76
13	A	1805	1709	174.16
14	A	1562	1480	38.69
15	A	1544	1462	19.34
16	A	1541	1459	2.00
17	A	1539	1457	9.98
18	A	1529	1448	9.37
19	A	1525	1444	0.05
20	A	1521	1440	0.22
21	A	1513	1433	0.01
22	A	1511	1431	6.17
23	A	1466	1389	14.72
24	A	1439	1363	10.26
25	A	1430	1355	12.81
26	A	1354	1283	83.67
27	A	1296	1227	5.52
28	A	1274	1207	1.43
29	A	1241	1176	119.64
30	A	1210	1146	220.68
31	A	1206	1143	0.77
32	A	1085	1027	9.77
33	A	1075	1018	0.32
34	A	1039	984	6.75
35	A	988	936	0.03
36	A	983	931	3.46
37	A	980	928	1.51
38	A	903	855	13.08
39	A	816	773	3.31
40	A	791	749	3.68
41	A	604	572	2.29
42	A	508	481	2.71
43	A	391	370	0.85
44	A	375	355	11.08
45	A	352	333	0.56
46	A	333	316	6.53
47	A	308	291	1.32
48	A	289	274	0.00
49	A	271	256	2.68
50	A	228	216	0.81
51	A	209	198	1.64
52	A	178	169	0.03
53	A	126	120	2.58
54	A	35	33	0.48

Unscaled Zero Point Vibrational Energy (zpe) 39090.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 37022.9 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/6-311G*

A	B	C
0.10575	0.05063	0.04451

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.896	1.122	-0.005
C2	-0.968	-0.089	-0.000
C3	0.472	0.397	-0.001
C4	-1.205	-0.942	-1.251
C5	-1.205	-0.933	1.257
O6	1.339	-0.641	-0.001
O7	0.831	1.554	-0.001
C8	2.719	-0.252	0.000
H9	-1.729	1.741	-0.888
H10	-1.730	1.748	0.874
H11	-2.938	0.789	-0.004
H12	-0.556	-1.819	-1.258
H13	-1.016	-0.365	-2.161
H14	-2.245	-1.278	-1.275
H15	-0.556	-1.810	1.271
H16	-1.017	-0.348	2.163
H17	-2.246	-1.269	1.283
H18	3.280	-1.183	0.002
H19	2.949	0.339	0.886
H20	2.950	0.336	-0.887

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		1.5250	2.4763	2.5080	2.5079	3.6840	2.7609	4.8152	1.0919	1.0918	1.0937	3.4663	2.7628	2.7379	3.4663	2.7625	2.7382	5.6659	4.9879	4.9884
C2	1.5250		1.5196	1.5325	1.5326	2.3724	2.4360	3.6908	2.1717	2.1717	2.1564	2.1787	2.1787	2.1616	2.1788	2.1788	2.1617	4.3869	4.0387	4.0403
C3	2.4763	1.5196		2.4830	2.4821	1.3523	1.2114	2.3390	2.7275	2.7270	3.4322	2.7473	2.7309	3.4370	2.7462	2.7296	3.4364	3.2220	2.6317	2.6331
C4	2.5080	1.5325	2.4830		2.5078	2.8501	3.4547	4.1754	2.7582	3.4679	2.7489	1.0910	1.0941	1.0941	2.7443	3.4698	2.7592	4.6624	4.8434	4.3624
C5	2.5079	1.5326	2.4821	2.5078		2.8529	3.4509	4.1762	3.4679	2.7580	2.7490	2.7442	3.4698	2.7593	1.0910	1.0941	1.0941	4.6641	4.3598	4.8453
O6	3.6840	2.3724	1.3523	2.8501	2.8529		2.2527	1.4336	3.9844	3.9859	4.5096	2.5612	3.2071	3.8572	2.5641	3.2117	3.8592	2.0152	2.0829	2.0828
O7	2.7609	2.4360	1.2114	3.4547	3.4509	2.2527		2.6128	2.7160	2.7127	3.8456	3.8577	3.4287	4.3713	3.8540	3.4222	4.3684	3.6726	2.5978	2.6001
C8	4.8152	3.6908	2.3390	4.1754	4.1762	1.4336	2.6128		4.9546	4.9551	5.7519	3.8423	4.3160	5.2272	3.8428	4.3175	5.2277	1.0867	1.0899	1.0899
H9	1.0919	2.1717	2.7275	2.7582	3.4679	3.9844	2.7160	4.9546		1.7622	1.7748	3.7672	2.5622	3.0878	4.3181	3.7658	3.7477	5.8681	5.1960	4.8859
H10	1.0918	2.1717	2.7270	3.4679	2.7580	3.9859	2.7127	4.9551	1.7622		1.7748	4.3181	3.7661	3.7474	3.7669	2.5617	3.0880	5.8691	4.8859	5.1959
H11	1.0937	2.1564	3.4322	2.7489	2.7490	4.5096	3.8456	5.7519	1.7748	1.7748		3.7482	3.1111	2.5239	3.7484	3.1110	2.5244	6.5231	5.9706	5.9714
H12	3.4663	2.1787	2.7473	1.0910	2.7442	2.5612	3.8577	3.8423	3.7672	4.3181	3.7482		1.7728	1.7739	2.5284	3.7515	3.1007	4.0873	4.6410	4.1329
H13	2.7628	2.1787	2.7309	1.0941	3.4698	3.2071	3.4287	4.3160	2.5622	3.7661	3.1111	1.7728		1.7696	3.7515	4.3234	3.7674	4.8782	5.0493	4.2240
H14	2.7379	2.1616	3.4370	1.0941	2.7593	3.8572	4.3713	5.2272	3.0878	3.7474	2.5239	1.7739	1.7696		3.1012	3.7673	2.5586	5.6718	5.8538	5.4548
H15	3.4663	2.1788	2.7462	2.7443	1.0910	2.5641	3.8540	3.8428	4.3181	3.7669	3.7484	2.5284	3.7515	3.1012		1.7729	1.7739	4.0889	4.1290	4.6433
H16	2.7625	2.1788	2.7296	3.4698	1.0941	3.2117	3.4222	4.3175	3.7658	2.5617	3.1110	3.7515	4.3234	3.7673	1.7729		1.7696	4.8813	4.2221	5.0507
H17	2.7382	2.1617	3.4364	2.7592	1.0941	3.8592	4.3684	5.2277	3.7477	3.0880	2.5244	3.1007	3.7674	2.5586	1.7739	1.7696		5.6730	5.4521	5.8558
H18	5.6659	4.3869	3.2220	4.6624	4.6641	2.0152	3.6726	1.0867	5.8681	5.8691	6.5231	4.0873	4.8782	5.6718	4.0889	4.8813	5.6730		1.7911	1.7911
H19	4.9879	4.0387	2.6317	4.8434	4.3598	2.0829	2.5978	1.0899	5.1960	4.8859	5.9706	4.6410	5.0493	5.8538	4.1290	4.2221	5.4521	1.7911		1.7738
H20	4.9884	4.0403	2.6331	4.3624	4.8453	2.0828	2.6001	1.0899	4.8859	5.1959	5.9714	4.1329	4.2240	5.4548	4.6433	5.0507	5.8558	1.7911	1.7738

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	108.850	C1	C2	C4	110.222
C1	C2	C5	110.216	C2	C1	H9	111.091
C2	C1	H10	111.094	C2	C1	H11	109.772
C2	C3	O6	111.260	C2	C3	O7	125.867
C2	C4	H12	111.179	C2	C4	H13	110.994
C2	C4	H14	109.637	C2	C5	H15	111.171
C2	C5	H16	110.991	C2	C5	H17	109.641
C3	C2	C4	108.887	C3	C2	C5	108.823
C3	O6	C8	114.158	C4	C2	C5	109.808
O6	C3	O7	122.873	O6	C8	H18	105.353
O6	C8	H19	110.516	O6	C8	H20	110.512
H9	C1	H10	107.605	H9	C1	H11	108.595
H10	C1	H11	108.601	H12	C4	H13	108.448
H12	C4	H14	108.552	H13	C4	H14	107.939
H15	C5	H16	108.456	H15	C5	H17	108.549
H16	C5	H17	107.941	H18	C8	H19	110.754
H18	C8	H20	110.748	H19	C8	H20	108.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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