CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-382.493724
Energy at 298.15K	-382.507571
HF Energy	-381.814591
Nuclear repulsion energy	409.973734

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	3051	14.77
2	A	3247	3025	24.44
3	A	3243	3021	0.76
4	A	3239	3018	23.77
5	A	3228	3007	19.01
6	A	3221	3001	30.98
7	A	3207	2988	20.96
8	A	3205	2986	9.11
9	A	3172	2955	19.86
10	A	3154	2939	18.94
11	A	3146	2931	6.36
12	A	3144	2929	26.88
13	A	1858	1731	151.07
14	A	1649	1536	26.34
15	A	1636	1524	12.78
16	A	1631	1520	6.23
17	A	1630	1518	8.56
18	A	1624	1513	0.01
19	A	1620	1509	6.20
20	A	1615	1505	0.24
21	A	1611	1501	0.01
22	A	1573	1465	5.04
23	A	1548	1442	12.64
24	A	1524	1420	9.89
25	A	1515	1411	11.05
26	A	1396	1301	46.47
27	A	1342	1250	3.28
28	A	1320	1230	1.93
29	A	1265	1178	351.97
30	A	1251	1165	64.40
31	A	1234	1149	1.01
32	A	1140	1062	14.65
33	A	1138	1061	0.68
34	A	1061	988	0.12
35	A	1050	978	5.69
36	A	1009	940	3.70
37	A	1001	932	3.26
38	A	896	835	11.59
39	A	815	759	3.45
40	A	808	753	8.55
41	A	612	570	3.99
42	A	525	489	3.32
43	A	396	369	1.08
44	A	376	350	7.70
45	A	361	336	2.94
46	A	335	312	14.26
47	A	311	290	4.54
48	A	293	273	0.05
49	A	265	246	3.21
50	A	244	227	0.30
51	A	205	191	2.33
52	A	133	124	3.91
53	A	116	108	0.51
54	A	67	63	0.54

Unscaled Zero Point Vibrational Energy (zpe) 40238.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 37486.2 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 CID/3-21G

A	B	C
0.10411	0.05008	0.04394

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.938	1.108	-0.000
C2	-0.982	-0.093	0.000
C3	0.444	0.421	-0.000
C4	-1.183	-0.959	-1.264
C5	-1.183	-0.959	1.264
O6	1.338	-0.620	-0.000
O7	0.808	1.583	-0.000
C8	2.755	-0.249	0.000
H9	-1.775	1.726	-0.882
H10	-1.775	1.726	0.881
H11	-2.969	0.755	0.000
H12	-0.472	-1.781	-1.267
H13	-1.038	-0.360	-2.164
H14	-2.198	-1.358	-1.274
H15	-0.472	-1.781	1.268
H16	-1.038	-0.360	2.164
H17	-2.198	-1.357	1.274
H18	3.292	-1.190	0.004
H19	2.995	0.338	0.882
H20	2.997	0.332	-0.886

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		1.5354	2.4795	2.5377	2.5377	3.7041	2.7866	4.8852	1.0889	1.0889	1.0900	3.4789	2.7654	2.7873	3.4789	2.7655	2.7872	5.7124	5.0700	5.0734
C2	1.5354		1.5161	1.5452	1.5452	2.3789	2.4517	3.7399	2.1715	2.1715	2.1614	2.1715	2.1810	2.1680	2.1715	2.1810	2.1680	4.4120	4.0962	4.0981
C3	2.4795	1.5161		2.4802	2.4802	1.3723	1.2170	2.4057	2.7211	2.7210	3.4303	2.7012	2.7368	3.4305	2.7012	2.7367	3.4305	3.2715	2.7001	2.7031
C4	2.5377	1.5452	2.4802		2.5278	2.8405	3.4673	4.1966	2.7759	3.4874	2.7799	1.0870	1.0910	1.0902	2.7550	3.4828	2.7621	4.6568	4.8730	4.3913
C5	2.5377	1.5452	2.4802	2.5278		2.8406	3.4671	4.1964	3.4874	2.7759	2.7799	2.7550	3.4829	2.7620	1.0870	1.0910	1.0902	4.6547	4.3915	4.8744
O6	3.7041	2.3789	1.3723	2.8405	2.8406		2.2660	1.4648	3.9964	3.9965	4.5220	2.4960	3.2241	3.8299	2.4962	3.2243	3.8301	2.0351	2.1080	2.1079
O7	2.7866	2.4517	1.2170	3.4673	3.4671	2.2660		2.6732	2.7326	2.7325	3.8668	3.8157	3.4443	4.3934	3.8157	3.4441	4.3933	3.7225	2.6665	2.6720
C8	4.8852	3.7399	2.4057	4.1966	4.1964	1.4648	2.6732		5.0195	5.0194	5.8119	3.7906	4.3683	5.2329	3.7905	4.3680	5.2328	1.0833	1.0866	1.0866
H9	1.0889	2.1715	2.7211	2.7759	3.4874	3.9964	2.7326	5.0195		1.7630	1.7739	3.7611	2.5570	3.1370	4.3145	3.7641	3.7858	5.9123	5.2713	4.9709
H10	1.0889	2.1715	2.7210	3.4874	2.7759	3.9965	2.7325	5.0194	1.7630		1.7739	4.3145	3.7641	3.7858	3.7611	2.5571	3.1370	5.9111	4.9673	5.2756
H11	1.0900	2.1614	3.4303	2.7799	2.7799	4.5220	3.8668	5.8119	1.7739	1.7739		3.7787	3.1077	2.5851	3.7787	3.1077	2.5851	6.5566	6.0438	6.0466
H12	3.4789	2.1715	2.7012	1.0870	2.7550	2.4960	3.8157	3.7906	3.7611	4.3145	3.7787		1.7730	1.7771	2.5352	3.7571	3.1013	4.0166	4.5972	4.0799
H13	2.7654	2.1810	2.7368	1.0910	3.4829	3.2241	3.4443	4.3683	2.5570	3.7641	3.1077	1.7730		1.7700	3.7571	4.3279	3.7630	4.9127	5.1021	4.2887
H14	2.7873	2.1680	3.4305	1.0902	2.7620	3.8299	4.3934	5.2329	3.1370	3.7858	2.5851	1.7771	1.7700		3.1012	3.7629	2.5478	5.6389	5.8729	5.4765
H15	3.4789	2.1715	2.7012	2.7550	1.0870	2.4962	3.8157	3.7905	4.3145	3.7611	3.7787	2.5352	3.7571	3.1012		1.7730	1.7771	4.0141	4.0817	4.5974
H16	2.7655	2.1810	2.7367	3.4828	1.0910	3.2243	3.4441	4.3680	3.7641	2.5571	3.1077	3.7571	4.3279	3.7629	1.7730		1.7700	4.9092	4.2886	5.1046
H17	2.7872	2.1680	3.4305	2.7621	1.0902	3.8301	4.3933	5.2328	3.7858	3.1370	2.5851	3.1013	3.7630	2.5478	1.7771	1.7700		5.6372	5.4767	5.8740
H18	5.7124	4.4120	3.2715	4.6568	4.6547	2.0351	3.7225	1.0833	5.9123	5.9111	6.5566	4.0166	4.9127	5.6389	4.0141	4.9092	5.6372		1.7875	1.7875
H19	5.0700	4.0962	2.7001	4.8730	4.3915	2.1080	2.6665	1.0866	5.2713	4.9673	6.0438	4.5972	5.1021	5.8729	4.0817	4.2886	5.4767	1.7875		1.7680
H20	5.0734	4.0981	2.7031	4.3913	4.8744	2.1079	2.6720	1.0866	4.9709	5.2756	6.0466	4.0799	4.2887	5.4765	4.5974	5.1046	5.8740	1.7875	1.7680

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	108.690	C1	C2	C4	110.925
C1	C2	C5	110.924	C2	C1	H9	110.522
C2	C1	H10	110.522	C2	C1	H11	109.656
C2	C3	O6	110.795	C2	C3	O7	127.206
C2	C4	H12	109.953	C2	C4	H13	110.473
C2	C4	H14	109.490	C2	C5	H15	109.953
C2	C5	H16	110.472	C2	C5	H17	109.490
C3	C2	C4	108.226	C3	C2	C5	108.224
C3	O6	C8	115.934	C4	C2	C5	109.763
O6	C3	O7	121.999	O6	C8	H18	105.012
O6	C8	H19	110.540	O6	C8	H20	110.537
H9	C1	H10	108.102	H9	C1	H11	108.998
H10	C1	H11	108.998	H12	C4	H13	108.988
H12	C4	H14	109.422	H13	C4	H14	108.488
H15	C5	H16	108.989	H15	C5	H17	109.422
H16	C5	H17	108.488	H18	C8	H19	110.927
H18	C8	H20	110.917	H19	C8	H20	108.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/3-21G

States and conformations

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