CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-385.184871
Energy at 298.15K	-385.198478
HF Energy	-383.964978
Nuclear repulsion energy	410.526881

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3081	13.01
2	A	3199	3047	19.92
3	A	3194	3042	26.14
4	A	3192	3041	16.96
5	A	3191	3039	0.91
6	A	3183	3031	24.74
7	A	3168	3017	21.83
8	A	3166	3016	9.69
9	A	3100	2953	35.48
10	A	3083	2937	19.49
11	A	3075	2929	11.97
12	A	3073	2927	26.97
13	A	1812	1726	163.60
14	A	1520	1447	34.02
15	A	1502	1431	13.87
16	A	1497	1426	3.96
17	A	1494	1423	5.97
18	A	1486	1416	7.04
19	A	1484	1413	0.01
20	A	1479	1408	0.31
21	A	1472	1403	4.66
22	A	1471	1401	0.04
23	A	1421	1353	12.56
24	A	1396	1330	5.13
25	A	1385	1319	4.45
26	A	1340	1276	97.77
27	A	1279	1218	8.11
28	A	1256	1197	1.51
29	A	1218	1160	173.54
30	A	1193	1136	150.32
31	A	1182	1126	1.22
32	A	1065	1014	11.57
33	A	1052	1002	0.31
34	A	1031	982	4.37
35	A	965	919	3.60
36	A	964	919	1.10
37	A	962	916	0.04
38	A	894	851	11.00
39	A	807	769	3.54
40	A	778	741	3.37
41	A	596	568	2.77
42	A	501	477	2.47
43	A	379	361	1.00
44	A	368	350	11.25
45	A	345	328	0.47
46	A	326	310	5.58
47	A	300	286	1.51
48	A	280	267	0.03
49	A	265	252	2.23
50	A	218	207	0.50
51	A	206	196	1.23
52	A	169	161	0.01
53	A	127	121	2.08
54	A	41	39	0.49

Unscaled Zero Point Vibrational Energy (zpe) 38689.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 36851.7 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/cc-pVDZ

A	B	C
0.10463	0.05033	0.04419

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.901	1.129	-0.003
C2	-0.971	-0.088	-0.000
C3	0.474	0.400	-0.000
C4	-1.209	-0.945	-1.256
C5	-1.209	-0.939	1.260
O6	1.341	-0.647	-0.000
O7	0.836	1.562	-0.000
C8	2.723	-0.255	0.000
H9	-1.730	1.755	-0.893
H10	-1.730	1.758	0.885
H11	-2.952	0.795	-0.002
H12	-0.545	-1.823	-1.267
H13	-1.029	-0.359	-2.174
H14	-2.256	-1.293	-1.274
H15	-0.545	-1.818	1.275
H16	-1.029	-0.349	2.175
H17	-2.256	-1.288	1.279
H18	3.296	-1.191	0.002
H19	2.959	0.344	0.893
H20	2.960	0.341	-0.895

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		1.5317	2.4846	2.5204	2.5204	3.6970	2.7715	4.8269	1.1017	1.1017	1.1033	3.4863	2.7730	2.7590	3.4863	2.7728	2.7592	5.6913	5.0038	5.0050
C2	1.5317		1.5259	1.5391	1.5392	2.3792	2.4477	3.6983	2.1837	2.1837	2.1687	2.1904	2.1916	2.1742	2.1904	2.1917	2.1743	4.4074	4.0536	4.0550
C3	2.4846	1.5259		2.4940	2.4935	1.3598	1.2169	2.3424	2.7366	2.7362	3.4492	2.7544	2.7496	3.4565	2.7537	2.7488	3.4561	3.2394	2.6411	2.6427
C4	2.5204	1.5391	2.4940		2.5163	2.8581	3.4708	4.1853	2.7731	3.4879	2.7637	1.1012	1.1039	1.1039	2.7583	3.4875	2.7646	4.6837	4.8634	4.3781
C5	2.5204	1.5392	2.4935	2.5163		2.8597	3.4685	4.1857	3.4880	2.7731	2.7637	2.7582	3.4875	2.7647	1.1012	1.1039	1.1039	4.6841	4.3765	4.8649
O6	3.6970	2.3792	1.3598	2.8581	2.8597		2.2663	1.4367	3.9997	4.0004	4.5291	2.5581	3.2287	3.8705	2.5597	3.2314	3.8717	2.0288	2.0973	2.0972
O7	2.7715	2.4477	1.2169	3.4708	3.4685	2.2663		2.6192	2.7240	2.7219	3.8658	3.8694	3.4487	4.3979	3.8672	3.4448	4.3962	3.6915	2.6052	2.6079
C8	4.8269	3.6983	2.3424	4.1853	4.1857	1.4367	2.6192		4.9664	4.9665	5.7717	3.8400	4.3377	5.2438	3.8401	4.3384	5.2440	1.0974	1.1008	1.1008
H9	1.1017	2.1837	2.7366	2.7731	3.4880	3.9997	2.7240	4.9664		1.7786	1.7919	3.7874	2.5686	3.1166	4.3434	3.7858	3.7757	5.8936	5.2121	4.8985
H10	1.1017	2.1837	2.7362	3.4879	2.7731	4.0004	2.7219	4.9665	1.7786		1.7920	4.3433	3.7860	3.7755	3.7873	2.5683	3.1169	5.8937	4.8974	5.2129
H11	1.1033	2.1687	3.4492	2.7637	2.7637	4.5291	3.8658	5.7717	1.7919	1.7920		3.7747	3.1222	2.5422	3.7748	3.1219	2.5424	6.5560	5.9956	5.9969
H12	3.4863	2.1904	2.7544	1.1012	2.7582	2.5581	3.8694	3.8400	3.7874	4.3433	3.7747		1.7894	1.7915	2.5416	3.7758	3.1141	4.0940	4.6518	4.1364
H13	2.7730	2.1916	2.7496	1.1039	3.4875	3.2287	3.4487	4.3377	2.5686	3.7860	3.1222	1.7894		1.7863	3.7758	4.3494	3.7810	4.9122	5.0798	4.2473
H14	2.7590	2.1742	3.4565	1.1039	2.7647	3.8705	4.3979	5.2438	3.1166	3.7755	2.5422	1.7915	1.7863		3.1145	3.7809	2.5532	5.6977	5.8802	5.4799
H15	3.4863	2.1904	2.7537	2.7583	1.1012	2.5597	3.8672	3.8401	4.3434	3.7873	3.7748	2.5416	3.7758	3.1145		1.7895	1.7915	4.0942	4.1343	4.6531
H16	2.7728	2.1917	2.7488	3.4875	1.1039	3.2314	3.4448	4.3384	3.7858	2.5683	3.1219	3.7758	4.3494	3.7809	1.7895		1.7863	4.9132	4.2461	5.0812
H17	2.7592	2.1743	3.4561	2.7646	1.1039	3.8717	4.3962	5.2440	3.7757	3.1169	2.5424	3.1141	3.7810	2.5532	1.7915	1.7863		5.6980	5.4782	5.8816
H18	5.6913	4.4074	3.2394	4.6837	4.6841	2.0288	3.6915	1.0974	5.8936	5.8937	6.5560	4.0940	4.9122	5.6977	4.0942	4.9132	5.6980		1.8066	1.8066
H19	5.0038	4.0536	2.6411	4.8634	4.3765	2.0973	2.6052	1.1008	5.2121	4.8974	5.9956	4.6518	5.0798	5.8802	4.1343	4.2461	5.4782	1.8066		1.7880
H20	5.0050	4.0550	2.6427	4.3781	4.8649	2.0972	2.6079	1.1008	4.8985	5.2129	5.9969	4.1364	4.2473	5.4799	4.6531	5.0812	5.8816	1.8066	1.7880

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	108.703	C1	C2	C4	110.323
C1	C2	C5	110.318	C2	C1	H9	110.989
C2	C1	H10	110.989	C2	C1	H11	109.711
C2	C3	O6	110.939	C2	C3	O7	125.986
C2	C4	H12	111.030	C2	C4	H13	110.965
C2	C4	H14	109.601	C2	C5	H15	111.024
C2	C5	H16	110.962	C2	C5	H17	109.604
C3	C2	C4	108.922	C3	C2	C5	108.881
C3	O6	C8	113.748	C4	C2	C5	109.658
O6	C3	O7	123.075	O6	C8	H18	105.591
O6	C8	H19	110.784	O6	C8	H20	110.781
H9	C1	H10	107.650	H9	C1	H11	108.712
H10	C1	H11	108.717	H12	C4	H13	108.485
H12	C4	H14	108.670	H13	C4	H14	108.008
H15	C5	H16	108.490	H15	C5	H17	108.669
H16	C5	H17	108.010	H18	C8	H19	110.539
H18	C8	H20	110.532	H19	C8	H20	108.607

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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/cc-pVDZ

States and conformations

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