CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-382.607226
Energy at 298.15K	-382.620798
HF Energy	-381.809199
Nuclear repulsion energy	406.852668

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3072	13.25
2	A	3187	3042	23.07
3	A	3183	3039	0.95
4	A	3177	3032	23.34
5	A	3168	3024	18.04
6	A	3162	3018	26.43
7	A	3149	3006	21.39
8	A	3146	3003	9.36
9	A	3104	2963	21.39
10	A	3086	2945	15.62
11	A	3079	2939	7.64
12	A	3078	2938	23.65
13	A	1707	1630	80.25
14	A	1618	1544	20.96
15	A	1603	1530	14.64
16	A	1599	1527	7.18
17	A	1599	1527	5.23
18	A	1595	1523	0.00
19	A	1587	1515	5.65
20	A	1585	1513	0.25
21	A	1581	1509	0.02
22	A	1523	1453	3.94
23	A	1503	1434	11.94
24	A	1480	1413	8.81
25	A	1471	1404	9.49
26	A	1343	1282	14.87
27	A	1302	1243	3.36
28	A	1282	1223	2.80
29	A	1200	1146	7.72
30	A	1189	1135	0.41
31	A	1178	1125	356.82
32	A	1108	1057	0.29
33	A	1103	1053	37.52
34	A	1034	987	0.15
35	A	992	947	2.71
36	A	974	929	5.67
37	A	971	927	2.09
38	A	854	815	10.09
39	A	771	735	6.32
40	A	763	728	3.74
41	A	588	562	1.74
42	A	507	484	2.66
43	A	387	369	0.75
44	A	366	349	4.28
45	A	350	334	3.19
46	A	325	310	14.61
47	A	304	290	3.60
48	A	289	276	0.09
49	A	257	245	2.84
50	A	240	230	0.02
51	A	199	190	1.68
52	A	128	122	3.96
53	A	93	89	0.01
54	A	65	62	0.27

Unscaled Zero Point Vibrational Energy (zpe) 39173.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 37391.0 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 MP2/3-21G

A	B	C
0.10248	0.04954	0.04331

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.943	1.120	0.000
C2	0.989	-0.092	0.000
C3	-0.445	0.423	0.000
C4	1.196	-0.960	1.268
C5	1.196	-0.960	-1.268
O6	-1.338	-0.655	0.000
O7	-0.829	1.602	0.000
C8	-2.771	-0.249	-0.000
H9	1.773	1.738	0.887
H10	1.772	1.738	-0.887
H11	2.981	0.769	-0.000
H12	0.476	-1.782	1.271
H13	1.053	-0.355	2.171
H14	2.216	-1.363	1.273
H15	0.475	-1.782	-1.271
H16	1.053	-0.355	-2.171
H17	2.216	-1.363	-1.274
H18	-3.319	-1.190	-0.005
H19	-3.001	0.347	-0.886
H20	-3.004	0.339	0.891

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		1.5417	2.4878	2.5480	2.5480	3.7305	2.8130	4.9082	1.0947	1.0947	1.0958	3.4909	2.7714	2.8034	3.4909	2.7715	2.8034	5.7461	5.0820	5.0866
C2	1.5417		1.5239	1.5510	1.5510	2.3948	2.4842	3.7632	2.1793	2.1793	2.1699	2.1761	2.1882	2.1775	2.1761	2.1882	2.1775	4.4458	4.1112	4.1139
C3	2.4878	1.5239		2.4930	2.4930	1.3997	1.2397	2.4204	2.7272	2.7271	3.4439	2.7059	2.7504	3.4482	2.7059	2.7504	3.4482	3.2949	2.7063	2.7105
C4	2.5480	1.5510	2.4930		2.5363	2.8504	3.5031	4.2251	2.7857	3.5014	2.7903	1.0927	1.0966	1.0960	2.7642	3.4952	2.7678	4.6968	4.8959	4.4128
C5	2.5480	1.5510	2.4930	2.5363		2.8505	3.5029	4.2249	3.5014	2.7857	2.7902	2.7642	3.4952	2.7677	1.0927	1.0966	1.0960	4.6939	4.4128	4.8978
O6	3.7305	2.3948	1.3997	2.8504	2.8505		2.3136	1.4889	4.0242	4.0242	4.5482	2.4848	3.2441	3.8409	2.4848	3.2441	3.8410	2.0513	2.1343	2.1343
O7	2.8130	2.4842	1.2397	3.5031	3.5029	2.3136		2.6825	2.7518	2.7516	3.8995	3.8422	3.4763	4.4359	3.8421	3.4760	4.4358	3.7405	2.6608	2.6683
C8	4.9082	3.7632	2.4204	4.2251	4.2249	1.4889	2.6825		5.0377	5.0375	5.8412	3.8083	4.3988	5.2656	3.8081	4.3984	5.2655	1.0887	1.0924	1.0924
H9	1.0947	2.1793	2.7272	2.7857	3.5014	4.0242	2.7518	5.0377		1.7740	1.7849	3.7710	2.5591	3.1564	4.3278	3.7753	3.8053	5.9407	5.2793	4.9774
H10	1.0947	2.1793	2.7271	3.5014	2.7857	4.0242	2.7516	5.0375	1.7740		1.7849	4.3278	3.7753	3.8054	3.7710	2.5591	3.1564	5.9391	4.9725	5.2852
H11	1.0958	2.1699	3.4439	2.7903	2.7902	4.5482	3.8995	5.8412	1.7849	1.7849		3.7948	3.1138	2.5988	3.7948	3.1137	2.5987	6.5974	6.0624	6.0662
H12	3.4909	2.1761	2.7059	1.0927	2.7642	2.4848	3.8422	3.8083	3.7710	4.3278	3.7948		1.7832	1.7898	2.5418	3.7707	3.1108	4.0468	4.6123	4.0925
H13	2.7714	2.1882	2.7504	1.0966	3.4952	3.2441	3.4763	4.3988	2.5591	3.7753	3.1138	1.7832		1.7814	3.7707	4.3426	3.7727	4.9547	5.1265	4.3108
H14	2.8034	2.1775	3.4482	1.0960	2.7677	3.8409	4.4359	5.2656	3.1564	3.8054	2.5988	1.7898	1.7814		3.1107	3.7726	2.5467	5.6829	5.8995	5.5034
H15	3.4909	2.1761	2.7059	2.7642	1.0927	2.4848	3.8421	3.8081	4.3278	3.7710	3.7948	2.5418	3.7707	3.1107		1.7833	1.7898	4.0435	4.0948	4.6125
H16	2.7715	2.1882	2.7504	3.4952	1.0966	3.2441	3.4760	4.3984	3.7753	2.5591	3.1137	3.7707	4.3426	3.7726	1.7833		1.7814	4.9500	4.3106	5.1299
H17	2.8034	2.1775	3.4482	2.7678	1.0960	3.8410	4.4358	5.2655	3.8053	3.1564	2.5987	3.1108	3.7727	2.5467	1.7898	1.7814		5.6806	5.5035	5.9011
H18	5.7461	4.4458	3.2949	4.6968	4.6939	2.0513	3.7405	1.0887	5.9407	5.9391	6.5974	4.0468	4.9547	5.6829	4.0435	4.9500	5.6806		1.7994	1.7993
H19	5.0820	4.1112	2.7063	4.8959	4.4128	2.1343	2.6608	1.0924	5.2793	4.9725	6.0624	4.6123	5.1265	5.8995	4.0948	4.3106	5.5035	1.7994		1.7768
H20	5.0866	4.1139	2.7105	4.4128	4.8978	2.1343	2.6683	1.0924	4.9774	5.2852	6.0662	4.0925	4.3108	5.5034	4.6125	5.1299	5.9011	1.7993	1.7768

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	108.489	C1	C2	C4	110.949
C1	C2	C5	110.948	C2	C1	H9	110.355
C2	C1	H10	110.355	C2	C1	H11	109.560
C2	C3	O6	109.923	C2	C3	O7	127.729
C2	C4	H12	109.577	C2	C4	H13	110.294
C2	C4	H14	109.494	C2	C5	H15	109.576
C2	C5	H16	110.293	C2	C5	H17	109.494
C3	C2	C4	108.338	C3	C2	C5	108.336
C3	O6	C8	113.807	C4	C2	C5	109.696
O6	C3	O7	122.348	O6	C8	H18	104.395
O6	C8	H19	110.618	O6	C8	H20	110.615
H9	C1	H10	108.242	H9	C1	H11	109.148
H10	C1	H11	109.149	H12	C4	H13	109.075
H12	C4	H14	109.714	H13	C4	H14	108.670
H15	C5	H16	109.076	H15	C5	H17	109.715
H16	C5	H17	108.670	H18	C8	H19	111.180
H18	C8	H20	111.166	H19	C8	H20	108.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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