CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-386.257931
Energy at 298.15K	-386.271341
HF Energy	-386.257931
Nuclear repulsion energy	411.889656

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3068	12.29
2	A	3167	3034	19.88
3	A	3166	3034	28.37
4	A	3164	3032	0.96
5	A	3163	3032	15.31
6	A	3157	3026	24.84
7	A	3142	3011	22.92
8	A	3141	3010	9.95
9	A	3075	2947	32.26
10	A	3069	2941	24.00
11	A	3060	2932	13.15
12	A	3058	2931	29.12
13	A	1845	1768	217.82
14	A	1502	1440	37.86
15	A	1481	1419	14.28
16	A	1477	1415	2.96
17	A	1474	1412	6.55
18	A	1465	1404	0.13
19	A	1459	1399	4.06
20	A	1457	1396	8.50
21	A	1456	1395	10.30
22	A	1450	1389	0.04
23	A	1412	1353	13.35
24	A	1387	1329	5.43
25	A	1377	1320	5.27
26	A	1327	1272	108.42
27	A	1265	1212	13.52
28	A	1241	1190	2.51
29	A	1221	1170	230.31
30	A	1189	1140	68.59
31	A	1168	1119	0.69
32	A	1066	1021	10.31
33	A	1043	999	0.53
34	A	1028	985	2.24
35	A	956	916	0.34
36	A	954	914	3.85
37	A	951	912	1.34
38	A	890	853	12.67
39	A	811	777	1.76
40	A	786	753	4.78
41	A	595	571	2.66
42	A	499	478	2.71
43	A	378	362	0.93
44	A	364	349	11.37
45	A	340	326	0.46
46	A	321	308	6.58
47	A	288	276	2.55
48	A	263	252	0.09
49	A	253	242	1.44
50	A	205	196	0.14
51	A	201	192	1.45
52	A	132	126	1.41
53	A	115	110	0.72
54	A	39	37	0.67

Unscaled Zero Point Vibrational Energy (zpe) 38346.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 36747.2 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 mPW1PW91/cc-pVDZ

A	B	C
0.10539	0.05051	0.04442

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.897	1.125	-0.004
C2	-0.972	-0.090	-0.000
C3	0.473	0.399	-0.001
C4	-1.205	-0.945	-1.254
C5	-1.206	-0.938	1.259
O6	1.344	-0.629	-0.001
O7	0.827	1.553	-0.001
C8	2.719	-0.257	0.000
H9	-1.728	1.749	-0.891
H10	-1.728	1.755	0.879
H11	-2.947	0.796	-0.003
H12	-0.537	-1.816	-1.273
H13	-1.037	-0.361	-2.171
H14	-2.245	-1.305	-1.271
H15	-0.537	-1.808	1.284
H16	-1.038	-0.348	2.172
H17	-2.245	-1.298	1.278
H18	3.282	-1.195	0.005
H19	2.961	0.341	0.889
H20	2.964	0.334	-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		1.5269	2.4784	2.5152	2.5151	3.6848	2.7577	4.8183	1.0981	1.0981	1.0997	3.4798	2.7648	2.7624	3.4797	2.7643	2.7628	5.6755	5.0016	5.0047
C2	1.5269		1.5252	1.5355	1.5356	2.3775	2.4363	3.6947	2.1790	2.1789	2.1645	2.1883	2.1885	2.1707	2.1883	2.1886	2.1708	4.3958	4.0556	4.0582
C3	2.4784	1.5252		2.4886	2.4879	1.3474	1.2068	2.3401	2.7308	2.7299	3.4423	2.7469	2.7506	3.4501	2.7458	2.7496	3.4496	3.2308	2.6436	2.6472
C4	2.5152	1.5355	2.4886		2.5127	2.8578	3.4555	4.1766	2.7688	3.4805	2.7626	1.0978	1.1002	1.1002	2.7623	3.4818	2.7594	4.6674	4.8586	4.3757
C5	2.5151	1.5356	2.4879	2.5127		2.8600	3.4525	4.1772	3.4806	2.7689	2.7623	2.7621	3.4819	2.7597	1.0978	1.1002	1.1002	4.6671	4.3742	4.8613
O6	3.6848	2.3775	1.3474	2.8578	2.8600		2.2419	1.4248	3.9852	3.9859	4.5209	2.5621	3.2322	3.8662	2.5641	3.2359	3.8677	2.0200	2.0855	2.0854
O7	2.7577	2.4363	1.2068	3.4555	3.4525	2.2419		2.6179	2.7126	2.7093	3.8488	3.8507	3.4418	4.3838	3.8475	3.4367	4.3816	3.6852	2.6106	2.6171
C8	4.8183	3.6947	2.3401	4.1766	4.1772	1.4248	2.6179		4.9589	4.9588	5.7627	3.8278	4.3390	5.2300	3.8279	4.3405	5.2303	1.0948	1.0984	1.0985
H9	1.0981	2.1790	2.7308	2.7688	3.4806	3.9852	2.7126	4.9589		1.7701	1.7841	3.7784	2.5633	3.1213	4.3361	3.7758	3.7759	5.8801	5.2095	4.9006
H10	1.0981	2.1789	2.7299	3.4805	2.7689	3.9859	2.7093	4.9588	1.7701		1.7842	4.3361	3.7760	3.7757	3.7783	2.5629	3.1221	5.8795	4.8973	5.2125
H11	1.0997	2.1645	3.4423	2.7626	2.7623	4.5209	3.8488	5.7627	1.7841	1.7842		3.7744	3.1128	2.5531	3.7743	3.1118	2.5533	6.5399	5.9923	5.9952
H12	3.4798	2.1883	2.7469	1.0978	2.7621	2.5621	3.8507	3.8278	3.7784	4.3361	3.7744		1.7811	1.7826	2.5567	3.7784	3.1132	4.0749	4.6438	4.1257
H13	2.7648	2.1885	2.7506	1.1002	3.4819	3.2322	3.4418	4.3390	2.5633	3.7760	3.1128	1.7811		1.7776	3.7784	4.3431	3.7723	4.9074	5.0833	4.2567
H14	2.7624	2.1707	3.4501	1.1002	2.7597	3.8662	4.3838	5.2300	3.1213	3.7757	2.5531	1.7826	1.7776		3.1141	3.7723	2.5489	5.6736	5.8719	5.4735
H15	3.4797	2.1883	2.7458	2.7623	1.0978	2.5641	3.8475	3.8279	4.3361	3.7783	3.7743	2.5567	3.7784	3.1141		1.7812	1.7827	4.0740	4.1242	4.6454
H16	2.7643	2.1886	2.7496	3.4818	1.1002	3.2359	3.4367	4.3405	3.7758	2.5629	3.1118	3.7784	4.3431	3.7723	1.7812		1.7777	4.9075	4.2560	5.0869
H17	2.7628	2.1708	3.4496	2.7594	1.1002	3.8677	4.3816	5.2303	3.7759	3.1221	2.5533	3.1132	3.7723	2.5489	1.7827	1.7777		5.6730	5.4719	5.8743
H18	5.6755	4.3958	3.2308	4.6674	4.6671	2.0200	3.6852	1.0948	5.8801	5.8795	6.5399	4.0749	4.9074	5.6736	4.0740	4.9075	5.6730		1.8017	1.8015
H19	5.0016	4.0556	2.6436	4.8586	4.3742	2.0855	2.6106	1.0984	5.2095	4.8973	5.9923	4.6438	5.0833	5.8719	4.1242	4.2560	5.4719	1.8017		1.7824
H20	5.0047	4.0582	2.6472	4.3757	4.8613	2.0854	2.6171	1.0985	4.9006	5.2125	5.9952	4.1257	4.2567	5.4735	4.6454	5.0869	5.8743	1.8015	1.7824

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	108.587	C1	C2	C4	110.434
C1	C2	C5	110.425	C2	C1	H9	111.165
C2	C1	H10	111.163	C2	C1	H11	109.927
C2	C3	O6	111.563	C2	C3	O7	125.787
C2	C4	H12	111.322	C2	C4	H13	111.198
C2	C4	H14	109.787	C2	C5	H15	111.314
C2	C5	H16	111.193	C2	C5	H17	109.789
C3	C2	C4	108.797	C3	C2	C5	108.742
C3	O6	C8	115.129	C4	C2	C5	109.810
O6	C3	O7	122.650	O6	C8	H18	105.843
O6	C8	H19	110.823	O6	C8	H20	110.818
H9	C1	H10	107.409	H9	C1	H11	108.535
H10	C1	H11	108.546	H12	C4	H13	108.256
H12	C4	H14	108.388	H13	C4	H14	107.776
H15	C5	H16	108.264	H15	C5	H17	108.388
H16	C5	H17	107.779	H18	C8	H19	110.464
H18	C8	H20	110.443	H19	C8	H20	108.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.028
2	C	-0.443
3	C	0.335
4	C	0.006
5	C	0.006
6	O	-0.286
7	O	-0.266
8	C	0.067
9	H	0.045
10	H	0.045
11	H	0.032
12	H	0.049
13	H	0.042
14	H	0.040
15	H	0.049
16	H	0.042
17	H	0.040
18	H	0.054
19	H	0.057
20	H	0.057

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

	x	y	z	Total
	0.171	-1.695	0.002	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.470	-1.688	0.001
y	-1.688	-54.282	0.001
z	0.001	0.001	-48.554

Traceless
	x	y	z
x	7.948	-1.688	0.001
y	-1.688	-8.270	0.001
z	0.001	0.001	0.322

Polar
3z²-r²	0.644
x²-y²	10.812
xy	-1.688
xz	0.001
yz	0.001

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

	x	y	z
x	11.860	-0.170	-0.000
y	-0.170	10.407	-0.001
z	-0.000	-0.001	9.415

<r²> (average value of r²) Å²

<r²>	295.313
(<r²>)^1/2	17.185

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

using model chemistry: mPW1PW91/cc-pVDZ

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: mPW1PW91/cc-pVDZ

States and conformations

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