CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-385.996635
Energy at 298.15K	-386.009711
HF Energy	-385.996635
Nuclear repulsion energy	409.421825

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3054	12.43
2	A	3060	3023	22.10
3	A	3060	3023	31.58
4	A	3057	3020	0.00
5	A	3055	3018	16.68
6	A	3052	3015	26.64
7	A	3036	3000	24.06
8	A	3035	2998	10.41
9	A	2982	2946	30.21
10	A	2979	2943	26.79
11	A	2969	2933	14.66
12	A	2967	2931	28.77
13	A	1729	1708	200.88
14	A	1469	1452	27.18
15	A	1450	1433	12.04
16	A	1446	1429	7.30
17	A	1445	1427	5.65
18	A	1437	1419	0.19
19	A	1432	1415	0.08
20	A	1427	1410	9.01
21	A	1423	1406	0.12
22	A	1412	1395	9.60
23	A	1376	1360	9.23
24	A	1348	1331	7.10
25	A	1343	1326	7.23
26	A	1254	1238	36.85
27	A	1211	1196	6.33
28	A	1189	1175	2.70
29	A	1161	1147	62.56
30	A	1129	1116	253.83
31	A	1129	1115	3.95
32	A	1020	1008	14.00
33	A	1013	1001	0.10
34	A	975	963	4.98
35	A	935	924	0.02
36	A	923	912	2.89
37	A	917	906	1.12
38	A	846	836	12.44
39	A	775	766	2.66
40	A	752	743	3.12
41	A	570	563	1.16
42	A	480	474	2.20
43	A	366	362	0.76
44	A	350	346	9.51
45	A	330	326	0.35
46	A	309	305	6.31
47	A	280	276	2.21
48	A	245	242	0.08
49	A	244	241	1.11
50	A	202	200	0.20
51	A	193	191	1.84
52	A	127	125	1.50
53	A	107	106	0.51
54	A	24	24	0.71

Unscaled Zero Point Vibrational Energy (zpe) 37067.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 36619.3 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 PBEPBE/Def2TZVPP

A	B	C
0.10451	0.04973	0.04375

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.911	1.129	-0.001
C2	-0.978	-0.089	-0.000
C3	0.477	0.399	-0.000
C4	-1.226	-0.943	-1.262
C5	-1.226	-0.941	1.264
O6	1.361	-0.637	-0.000
O7	0.838	1.561	-0.000
C8	2.755	-0.261	0.000
H9	-1.746	1.755	-0.887
H10	-1.745	1.757	0.884
H11	-2.958	0.794	-0.001
H12	-0.580	-1.830	-1.280
H13	-1.043	-0.363	-2.178
H14	-2.274	-1.277	-1.280
H15	-0.580	-1.827	1.284
H16	-1.043	-0.358	2.178
H17	-2.273	-1.275	1.282
H18	3.317	-1.200	0.002
H19	2.993	0.334	0.891
H20	2.995	0.331	-0.893

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		1.5345	2.4975	2.5209	2.5209	3.7189	2.7831	4.8684	1.0973	1.0973	1.0991	3.4876	2.7781	2.7491	3.4876	2.7779	2.7493	5.7232	5.0480	5.0497
C2	1.5345		1.5350	1.5441	1.5441	2.4030	2.4539	3.7369	2.1857	2.1857	2.1676	2.1972	2.1958	2.1743	2.1972	2.1958	2.1743	4.4362	4.0922	4.0935
C3	2.4975	1.5350		2.5089	2.5087	1.3622	1.2168	2.3710	2.7509	2.7507	3.4576	2.7791	2.7627	3.4659	2.7788	2.7625	3.4658	3.2586	2.6702	2.6718
C4	2.5209	1.5441	2.5089		2.5259	2.8950	3.4821	4.2316	2.7737	3.4879	2.7582	1.0969	1.0994	1.0995	2.7713	3.4945	2.7712	4.7224	4.9062	4.4243
C5	2.5209	1.5441	2.5087	2.5259		2.8956	3.4809	4.2314	3.4879	2.7737	2.7582	2.7712	3.4945	2.7714	1.0969	1.0994	1.0995	4.7217	4.4234	4.9071
O6	3.7189	2.4030	1.3622	2.8950	2.8956		2.2595	1.4433	4.0206	4.0208	4.5502	2.6137	3.2556	3.9064	2.6141	3.2566	3.9067	2.0346	2.0978	2.0978
O7	2.7831	2.4539	1.2168	3.4821	3.4809	2.2595		2.6438	2.7388	2.7378	3.8728	3.8920	3.4616	4.4018	3.8908	3.4597	4.4009	3.7099	2.6351	2.6380
C8	4.8684	3.7369	2.3710	4.2316	4.2314	1.4433	2.6438		5.0104	5.0103	5.8090	3.9019	4.3792	5.2873	3.9016	4.3792	5.2871	1.0946	1.0973	1.0973
H9	1.0973	2.1857	2.7509	2.7737	3.4879	4.0206	2.7388	5.0104		1.7705	1.7830	3.7902	2.5780	3.1031	4.3480	3.7891	3.7638	5.9289	5.2574	4.9498
H10	1.0973	2.1857	2.7507	3.4879	2.7737	4.0208	2.7378	5.0103	1.7705		1.7830	4.3480	3.7893	3.7637	3.7901	2.5778	3.1033	5.9284	4.9479	5.2591
H11	1.0991	2.1676	3.4576	2.7582	2.7582	4.5502	3.8728	5.8090	1.7830	1.7830		3.7648	3.1214	2.5286	3.7648	3.1212	2.5287	6.5836	6.0351	6.0367
H12	3.4876	2.1972	2.7791	1.0969	2.7712	2.6137	3.8920	3.9019	3.7902	4.3480	3.7648		1.7808	1.7811	2.5641	3.7869	3.1209	4.1507	4.7083	4.1951
H13	2.7781	2.1958	2.7627	1.0994	3.4945	3.2556	3.4616	4.3792	2.5780	3.7893	3.1214	1.7808		1.7765	3.7869	4.3560	3.7836	4.9458	5.1182	4.2938
H14	2.7491	2.1743	3.4659	1.0995	2.7714	3.9064	4.4018	5.2873	3.1031	3.7637	2.5286	1.7811	1.7765		3.1213	3.7836	2.5619	5.7359	5.9202	5.5217
H15	3.4876	2.1972	2.7788	2.7713	1.0969	2.6141	3.8908	3.9016	4.3480	3.7901	3.7648	2.5641	3.7869	3.1213		1.7809	1.7811	4.1497	4.1944	4.7086
H16	2.7779	2.1958	2.7625	3.4945	1.0994	3.2566	3.4597	4.3792	3.7891	2.5778	3.1212	3.7869	4.3560	3.7836	1.7809		1.7766	4.9448	4.2930	5.1195
H17	2.7493	2.1743	3.4658	2.7712	1.0995	3.9067	4.4009	5.2871	3.7638	3.1033	2.5287	3.1209	3.7836	2.5619	1.7811	1.7766		5.7352	5.5208	5.9211
H18	5.7232	4.4362	3.2586	4.7224	4.7217	2.0346	3.7099	1.0946	5.9289	5.9284	6.5836	4.1507	4.9458	5.7359	4.1497	4.9448	5.7352		1.8020	1.8019
H19	5.0480	4.0922	2.6702	4.9062	4.4234	2.0978	2.6351	1.0973	5.2574	4.9479	6.0351	4.7083	5.1182	5.9202	4.1944	4.2930	5.5208	1.8020		1.7836
H20	5.0497	4.0935	2.6718	4.4243	4.9071	2.0978	2.6380	1.0973	4.9498	5.2591	6.0367	4.1951	4.2938	5.5217	4.7086	5.1195	5.9211	1.8019	1.7836

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	108.912	C1	C2	C4	109.944
C1	C2	C5	109.942	C2	C1	H9	111.215
C2	C1	H10	111.214	C2	C1	H11	109.675
C2	C3	O6	111.946	C2	C3	O7	125.796
C2	C4	H12	111.483	C2	C4	H13	111.218
C2	C4	H14	109.517	C2	C5	H15	111.481
C2	C5	H16	111.217	C2	C5	H17	109.517
C3	C2	C4	109.141	C3	C2	C5	109.124
C3	O6	C8	115.343	C4	C2	C5	109.755
O6	C3	O7	122.258	O6	C8	H18	105.756
O6	C8	H19	110.585	O6	C8	H20	110.582
H9	C1	H10	107.564	H9	C1	H11	108.540
H10	C1	H11	108.542	H12	C4	H13	108.355
H12	C4	H14	108.369	H13	C4	H14	107.783
H15	C5	H16	108.358	H15	C5	H17	108.369
H16	C5	H17	107.784	H18	C8	H19	110.595
H18	C8	H20	110.586	H19	C8	H20	108.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.272
2	C	0.268
3	C	0.184
4	C	-0.299
5	C	-0.299
6	O	-0.210
7	O	-0.284
8	C	-0.172
9	H	0.085
10	H	0.085
11	H	0.072
12	H	0.090
13	H	0.086
14	H	0.074
15	H	0.090
16	H	0.086
17	H	0.074
18	H	0.115
19	H	0.114
20	H	0.114

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

	x	y	z	Total
	0.104	-1.759	0.000	1.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.719	-1.843	0.000
y	-1.843	-55.584	0.000
z	0.000	0.000	-49.666

Traceless
	x	y	z
x	7.906	-1.843	0.000
y	-1.843	-8.391	0.000
z	0.000	0.000	0.485

Polar
3z²-r²	0.970
x²-y²	10.865
xy	-1.843
xz	0.000
yz	0.000

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

	x	y	z
x	14.018	-0.180	-0.000
y	-0.180	12.103	-0.000
z	-0.000	-0.000	10.991

<r²> (average value of r²) Å²

<r²>	299.650
(<r²>)^1/2	17.310

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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