CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-385.133161
Energy at 298.15K	-385.146831
HF Energy	-383.937155
Nuclear repulsion energy	411.201047

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3042	15.78
2	A	3189	3018	20.05
3	A	3179	3009	31.29
4	A	3176	3006	15.57
5	A	3175	3005	5.14
6	A	3164	2995	32.39
7	A	3151	2982	21.24
8	A	3149	2981	10.21
9	A	3104	2937	28.26
10	A	3085	2920	18.11
11	A	3077	2912	8.35
12	A	3075	2911	24.91
13	A	1879	1778	193.20
14	A	1574	1490	30.61
15	A	1557	1474	9.56
16	A	1554	1470	6.62
17	A	1549	1467	6.21
18	A	1544	1461	0.02
19	A	1539	1457	5.64
20	A	1539	1457	0.33
21	A	1533	1451	0.04
22	A	1520	1438	6.97
23	A	1484	1405	11.36
24	A	1459	1381	5.56
25	A	1451	1373	7.60
26	A	1387	1313	120.69
27	A	1313	1243	4.20
28	A	1291	1222	1.02
29	A	1262	1195	251.55
30	A	1233	1167	65.79
31	A	1207	1142	1.43
32	A	1096	1037	10.29
33	A	1083	1025	0.38
34	A	1054	998	6.15
35	A	996	943	0.02
36	A	986	933	2.89
37	A	981	929	1.50
38	A	909	860	11.45
39	A	821	777	2.90
40	A	795	752	6.31
41	A	607	575	3.91
42	A	512	485	2.84
43	A	392	371	1.11
44	A	378	357	12.41
45	A	353	334	0.68
46	A	334	316	6.55
47	A	302	286	2.46
48	A	276	261	0.01
49	A	265	251	2.27
50	A	222	210	0.96
51	A	208	197	1.84
52	A	168	159	0.08
53	A	127	120	2.58
54	A	40	38	0.61

Unscaled Zero Point Vibrational Energy (zpe) 39256.4 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 37156.2 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 CCD/6-31G*

A	B	C
0.10525	0.05024	0.04422

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.902	1.126	-0.003
C2	-0.972	-0.090	-0.000
C3	0.473	0.397	-0.000
C4	-1.210	-0.944	-1.257
C5	-1.210	-0.938	1.261
O6	1.347	-0.636	-0.001
O7	0.830	1.555	-0.000
C8	2.731	-0.252	0.000
H9	-1.735	1.747	-0.889
H10	-1.735	1.751	0.880
H11	-2.946	0.790	-0.002
H12	-0.562	-1.826	-1.264
H13	-1.017	-0.363	-2.168
H14	-2.255	-1.277	-1.282
H15	-0.562	-1.820	1.272
H16	-1.018	-0.353	2.169
H17	-2.255	-1.272	1.287
H18	3.290	-1.189	0.002
H19	2.964	0.338	0.890
H20	2.966	0.336	-0.892

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		1.5308	2.4846	2.5171	2.5171	3.6962	2.7652	4.8334	1.0950	1.0950	1.0969	3.4784	2.7726	2.7448	3.4784	2.7724	2.7451	5.6849	5.0099	5.0111
C2	1.5308		1.5244	1.5380	1.5381	2.3822	2.4390	3.7060	2.1788	2.1788	2.1616	2.1862	2.1854	2.1676	2.1863	2.1854	2.1677	4.4013	4.0580	4.0595
C3	2.4846	1.5244		2.4913	2.4907	1.3531	1.2117	2.3491	2.7366	2.7363	3.4418	2.7580	2.7378	3.4471	2.7572	2.7371	3.4467	3.2327	2.6463	2.6480
C4	2.5171	1.5380	2.4913		2.5173	2.8650	3.4612	4.1933	2.7667	3.4796	2.7559	1.0944	1.0973	1.0971	2.7534	3.4815	2.7692	4.6789	4.8657	4.3823
C5	2.5171	1.5381	2.4907	2.5173		2.8668	3.4588	4.1937	3.4796	2.7666	2.7561	2.7532	3.4815	2.7693	1.0944	1.0973	1.0971	4.6794	4.3806	4.8673
O6	3.6962	2.3822	1.3531	2.8650	2.8668		2.2512	1.4362	3.9962	3.9972	4.5239	2.5795	3.2188	3.8758	2.5812	3.2218	3.8771	2.0202	2.0880	2.0880
O7	2.7652	2.4390	1.2117	3.4612	3.4588	2.2512		2.6226	2.7211	2.7190	3.8526	3.8679	3.4333	4.3787	3.8655	3.4292	4.3769	3.6853	2.6132	2.6160
C8	4.8334	3.7060	2.3491	4.1933	4.1937	1.4362	2.6226		4.9730	4.9733	5.7718	3.8620	4.3311	5.2484	3.8621	4.3321	5.2487	1.0911	1.0935	1.0935
H9	1.0950	2.1788	2.7366	2.7667	3.4796	3.9962	2.7211	4.9730		1.7691	1.7805	3.7796	2.5702	3.0939	4.3326	3.7784	3.7574	5.8879	5.2186	4.9082
H10	1.0950	2.1788	2.7363	3.4796	2.7666	3.9972	2.7190	4.9733	1.7691		1.7805	4.3325	3.7786	3.7570	3.7795	2.5699	3.0941	5.8883	4.9074	5.2196
H11	1.0969	2.1616	3.4418	2.7559	2.7561	4.5239	3.8526	5.7718	1.7805	1.7805		3.7575	3.1209	2.5273	3.7577	3.1207	2.5277	6.5428	5.9946	5.9958
H12	3.4784	2.1862	2.7580	1.0944	2.7532	2.5795	3.8679	3.8620	3.7796	4.3325	3.7575		1.7787	1.7796	2.5357	3.7631	3.1109	4.1043	4.6645	4.1539
H13	2.7726	2.1854	2.7378	1.0973	3.4815	3.2188	3.4333	4.3311	2.5702	3.7786	3.1209	1.7787		1.7752	3.7631	4.3367	3.7802	4.8931	5.0691	4.2405
H14	2.7448	2.1676	3.4471	1.0971	2.7693	3.8758	4.3787	5.2484	3.0939	3.7570	2.5273	1.7796	1.7752		3.1114	3.7801	2.5683	5.6920	5.8790	5.4777
H15	3.4784	2.1863	2.7572	2.7534	1.0944	2.5812	3.8655	3.8621	4.3326	3.7795	3.7577	2.5357	3.7631	3.1114		1.7788	1.7796	4.1046	4.1517	4.6659
H16	2.7724	2.1854	2.7371	3.4815	1.0973	3.2218	3.4292	4.3321	3.7784	2.5699	3.1207	3.7631	4.3367	3.7801	1.7788		1.7752	4.8944	4.2393	5.0707
H17	2.7451	2.1677	3.4467	2.7692	1.0971	3.8771	4.3769	5.2487	3.7574	3.0941	2.5277	3.1109	3.7802	2.5683	1.7796	1.7752		5.6923	5.4760	5.8806
H18	5.6849	4.4013	3.2327	4.6789	4.6794	2.0202	3.6853	1.0911	5.8879	5.8883	6.5428	4.1043	4.8931	5.6920	4.1046	4.8944	5.6923		1.7967	1.7967
H19	5.0099	4.0580	2.6463	4.8657	4.3806	2.0880	2.6132	1.0935	5.2186	4.9074	5.9946	4.6645	5.0691	5.8790	4.1517	4.2393	5.4760	1.7967		1.7818
H20	5.0111	4.0595	2.6480	4.3823	4.8673	2.0880	2.6160	1.0935	4.9082	5.2196	5.9958	4.1539	4.2405	5.4777	4.6659	5.0707	5.8806	1.7967	1.7818

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	108.829	C1	C2	C4	110.213
C1	C2	C5	110.211	C2	C1	H9	111.066
C2	C1	H10	111.068	C2	C1	H11	109.587
C2	C3	O6	111.628	C2	C3	O7	125.721
C2	C4	H12	111.183	C2	C4	H13	110.937
C2	C4	H14	109.549	C2	C5	H15	111.177
C2	C5	H16	110.935	C2	C5	H17	109.552
C3	C2	C4	108.880	C3	C2	C5	108.839
C3	O6	C8	114.710	C4	C2	C5	109.834
O6	C3	O7	122.651	O6	C8	H18	105.324
O6	C8	H19	110.528	O6	C8	H20	110.524
H9	C1	H10	107.763	H9	C1	H11	108.638
H10	C1	H11	108.643	H12	C4	H13	108.501
H12	C4	H14	108.595	H13	C4	H14	107.988
H15	C5	H16	108.506	H15	C5	H17	108.593
H16	C5	H17	107.990	H18	C8	H19	110.658
H18	C8	H20	110.652	H19	C8	H20	109.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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