CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-386.023961
Energy at 298.15K	-386.012742
HF Energy	-386.330149
Nuclear repulsion energy	409.825348

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3052	18.18
2	A	3147	3022	23.28
3	A	3141	3016	39.13
4	A	3140	3015	24.74
5	A	3137	3012	0.12
6	A	3129	3004	38.07
7	A	3113	2990	25.13
8	A	3111	2988	12.86
9	A	3074	2952	32.90
10	A	3061	2939	24.90
11	A	3051	2929	11.60
12	A	3048	2927	30.40
13	A	1816	1744	196.44
14	A	1551	1489	21.41
15	A	1533	1472	9.00
16	A	1530	1469	5.37
17	A	1525	1464	6.92
18	A	1521	1461	0.09
19	A	1515	1455	0.06
20	A	1512	1452	5.79
21	A	1508	1448	0.04
22	A	1491	1432	4.43
23	A	1458	1400	8.59
24	A	1430	1373	3.45
25	A	1424	1367	3.47
26	A	1321	1269	70.48
27	A	1266	1216	3.91
28	A	1243	1194	2.31
29	A	1222	1174	128.98
30	A	1195	1148	222.39
31	A	1185	1137	0.92
32	A	1070	1027	13.63
33	A	1062	1020	0.24
34	A	1017	977	6.76
35	A	982	943	0.02
36	A	956	918	2.26
37	A	949	912	1.48
38	A	877	842	12.56
39	A	797	766	1.78
40	A	773	743	5.02
41	A	588	565	2.34
42	A	496	476	2.70
43	A	381	365	1.02
44	A	364	349	11.06
45	A	341	328	0.40
46	A	321	308	7.04
47	A	288	277	2.63
48	A	261	250	0.06
49	A	255	245	1.64
50	A	210	201	0.29
51	A	200	192	1.67
52	A	133	128	1.18
53	A	119	114	1.06
54	A	36	35	0.65

Unscaled Zero Point Vibrational Energy (zpe) 38524.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 36994.7 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 B3LYP/6-31G*

A	B	C
0.10444	0.04981	0.04384

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.910	1.130	-0.002
C2	-0.976	-0.090	-0.000
C3	0.477	0.402	-0.000
C4	-1.216	-0.948	-1.263
C5	-1.216	-0.945	1.265
O6	1.355	-0.631	-0.000
O7	0.831	1.562	-0.000
C8	2.742	-0.259	0.000
H9	-1.744	1.754	-0.885
H10	-1.744	1.756	0.880
H11	-2.954	0.798	-0.001
H12	-0.558	-1.821	-1.284
H13	-1.045	-0.366	-2.175
H14	-2.255	-1.298	-1.279
H15	-0.557	-1.817	1.288
H16	-1.045	-0.360	2.176
H17	-2.255	-1.295	1.282
H18	3.297	-1.198	0.003
H19	2.982	0.332	0.888
H20	2.984	0.328	-0.890

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		1.5362	2.4947	2.5272	2.5272	3.7091	2.7747	4.8545	1.0941	1.0941	1.0959	3.4895	2.7767	2.7654	3.4895	2.7765	2.7655	5.7033	5.0355	5.0378
C2	1.5362		1.5334	1.5451	1.5452	2.3926	2.4480	3.7214	2.1847	2.1847	2.1685	2.1949	2.1939	2.1755	2.1949	2.1939	2.1756	4.4141	4.0781	4.0797
C3	2.4947	1.5334		2.5062	2.5058	1.3559	1.2125	2.3599	2.7462	2.7458	3.4534	2.7672	2.7631	3.4624	2.7667	2.7626	3.4621	3.2427	2.6592	2.6615
C4	2.5272	1.5451	2.5062		2.5272	2.8819	3.4760	4.2114	2.7784	3.4900	2.7674	1.0937	1.0963	1.0963	2.7742	3.4927	2.7704	4.6941	4.8876	4.4052
C5	2.5272	1.5452	2.5058	2.5272		2.8827	3.4746	4.2114	3.4900	2.7784	2.7673	2.7741	3.4928	2.7705	1.0937	1.0963	1.0963	4.6932	4.4043	4.8890
O6	3.7091	2.3926	1.3559	2.8819	2.8827		2.2541	1.4358	4.0092	4.0095	4.5397	2.5926	3.2496	3.8875	2.5934	3.2510	3.8881	2.0232	2.0889	2.0889
O7	2.7747	2.4480	1.2125	3.4760	3.4746	2.2541		2.6393	2.7299	2.7285	3.8616	3.8751	3.4590	4.3976	3.8737	3.4566	4.3966	3.7007	2.6318	2.6360
C8	4.8545	3.7214	2.3599	4.2114	4.2114	1.4358	2.6393		4.9961	4.9959	5.7932	3.8697	4.3684	5.2616	3.8695	4.3686	5.2616	1.0906	1.0934	1.0934
H9	1.0941	2.1847	2.7462	2.7784	3.4900	4.0092	2.7299	4.9961		1.7650	1.7773	3.7872	2.5781	3.1196	4.3454	3.7850	3.7754	5.9089	5.2442	4.9385
H10	1.0941	2.1847	2.7458	3.4900	2.7784	4.0095	2.7285	4.9959	1.7650		1.7773	4.3454	3.7851	3.7753	3.7872	2.5779	3.1198	5.9083	4.9359	5.2466
H11	1.0959	2.1685	3.4534	2.7674	2.7673	4.5397	3.8616	5.7932	1.7773	1.7773		3.7742	3.1189	2.5528	3.7742	3.1186	2.5529	6.5620	6.0204	6.0225
H12	3.4895	2.1949	2.7672	1.0937	2.7741	2.5926	3.8751	3.8697	3.7872	4.3454	3.7742		1.7747	1.7757	2.5720	3.7871	3.1209	4.1113	4.6777	4.1608
H13	2.7767	2.1939	2.7631	1.0963	3.4928	3.2496	3.4590	4.3684	2.5781	3.7851	3.1189	1.7747		1.7714	3.7871	4.3516	3.7795	4.9284	5.1074	4.2849
H14	2.7654	2.1755	3.4624	1.0963	2.7705	3.8875	4.3976	5.2616	3.1196	3.7753	2.5528	1.7757	1.7714		3.1213	3.7795	2.5615	5.6990	5.8975	5.4990
H15	3.4895	2.1949	2.7667	2.7742	1.0937	2.5934	3.8737	3.8695	4.3454	3.7872	3.7742	2.5720	3.7871	3.1213		1.7747	1.7757	4.1101	4.1604	4.6783
H16	2.7765	2.1939	2.7626	3.4927	1.0963	3.2510	3.4566	4.3686	3.7850	2.5779	3.1186	3.7871	4.3516	3.7795	1.7747		1.7715	4.9272	4.2842	5.1093
H17	2.7655	2.1756	3.4621	2.7704	1.0963	3.8881	4.3966	5.2616	3.7754	3.1198	2.5529	3.1209	3.7795	2.5615	1.7757	1.7715		5.6982	5.4981	5.8988
H18	5.7033	4.4141	3.2427	4.6941	4.6932	2.0232	3.7007	1.0906	5.9089	5.9083	6.5620	4.1113	4.9284	5.6990	4.1101	4.9272	5.6982		1.7954	1.7953
H19	5.0355	4.0781	2.6592	4.8876	4.4043	2.0889	2.6318	1.0934	5.2442	4.9359	6.0204	4.6777	5.1074	5.8975	4.1604	4.2842	5.4981	1.7954		1.7781
H20	5.0378	4.0797	2.6615	4.4052	4.8890	2.0889	2.6360	1.0934	4.9385	5.2466	6.0225	4.1608	4.2849	5.4990	4.6783	5.1093	5.8988	1.7953	1.7781

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	108.722	C1	C2	C4	110.199
C1	C2	C5	110.195	C2	C1	H9	111.207
C2	C1	H10	111.205	C2	C1	H11	109.813
C2	C3	O6	111.662	C2	C3	O7	125.726
C2	C4	H12	111.418	C2	C4	H13	111.176
C2	C4	H14	109.727	C2	C5	H15	111.414
C2	C5	H16	111.174	C2	C5	H17	109.728
C3	C2	C4	108.997	C3	C2	C5	108.970
C3	O6	C8	115.382	C4	C2	C5	109.725
O6	C3	O7	122.611	O6	C8	H18	105.599
O6	C8	H19	110.633	O6	C8	H20	110.629
H9	C1	H10	107.532	H9	C1	H11	108.492
H10	C1	H11	108.496	H12	C4	H13	108.262
H12	C4	H14	108.356	H13	C4	H14	107.785
H15	C5	H16	108.266	H15	C5	H17	108.356
H16	C5	H17	107.787	H18	C8	H19	110.585
H18	C8	H20	110.573	H19	C8	H20	108.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.432
2	C	-0.002
3	C	0.638
4	C	-0.450
5	C	-0.450
6	O	-0.460
7	O	-0.486
8	C	-0.217
9	H	0.155
10	H	0.155
11	H	0.135
12	H	0.162
13	H	0.149
14	H	0.146
15	H	0.162
16	H	0.149
17	H	0.146
18	H	0.162
19	H	0.169
20	H	0.169

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.177	-1.732	0.001	1.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	298.534
(<r²>)^1/2	17.278

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

using model chemistry: G3B3

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: G3B3

States and conformations

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