CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-385.947473
Energy at 298.15K	-385.960580
HF Energy	-385.947473
Nuclear repulsion energy	408.975476

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3068	14.71
2	A	3061	3033	35.33
3	A	3061	3033	25.10
4	A	3058	3030	0.15
5	A	3054	3027	20.32
6	A	3053	3025	30.36
7	A	3037	3009	27.92
8	A	3035	3007	12.19
9	A	2981	2954	29.82
10	A	2978	2951	27.85
11	A	2968	2941	14.97
12	A	2966	2939	30.20
13	A	1745	1729	195.32
14	A	1473	1460	28.98
15	A	1453	1440	13.83
16	A	1448	1435	8.13
17	A	1447	1434	5.12
18	A	1440	1427	0.13
19	A	1435	1422	0.04
20	A	1426	1413	9.41
21	A	1425	1412	0.26
22	A	1412	1399	10.42
23	A	1376	1364	10.61
24	A	1348	1336	8.39
25	A	1341	1329	8.31
26	A	1255	1244	36.27
27	A	1213	1202	6.47
28	A	1190	1179	2.80
29	A	1160	1149	55.80
30	A	1129	1119	10.92
31	A	1129	1118	260.92
32	A	1019	1010	13.29
33	A	1013	1003	0.26
34	A	974	965	5.12
35	A	934	925	0.06
36	A	923	914	2.96
37	A	917	909	1.27
38	A	848	841	12.84
39	A	777	770	2.31
40	A	751	744	3.20
41	A	571	566	1.23
42	A	480	476	2.61
43	A	368	365	0.89
44	A	352	349	10.09
45	A	331	328	0.38
46	A	311	308	6.98
47	A	281	278	2.46
48	A	257	255	0.09
49	A	246	244	1.35
50	A	205	203	0.06
51	A	194	193	1.52
52	A	127	126	1.94
53	A	87	87	0.33
54	A	30	30	0.49

Unscaled Zero Point Vibrational Energy (zpe) 37094.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 36756.8 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/6-311G**

A	B	C
0.10405	0.04972	0.04371

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.913	1.129	-0.001
C2	0.978	-0.090	0.000
C3	-0.475	0.406	0.000
C4	1.217	-0.946	1.264
C5	1.216	-0.947	-1.263
O6	-1.353	-0.640	0.000
O7	-0.835	1.568	0.000
C8	-2.746	-0.259	-0.000
H9	1.745	1.758	0.885
H10	1.745	1.757	-0.888
H11	2.962	0.794	-0.001
H12	0.547	-1.817	1.287
H13	1.051	-0.357	2.180
H14	2.258	-1.305	1.277
H15	0.546	-1.818	-1.285
H16	1.050	-0.359	-2.180
H17	2.257	-1.307	-1.276
H18	-3.306	-1.201	-0.004
H19	-2.983	0.339	-0.892
H20	-2.985	0.332	0.896

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		1.5356	2.4952	2.5277	2.5277	3.7138	2.7824	4.8607	1.0995	1.0995	1.1012	3.4932	2.7759	2.7710	3.4933	2.7760	2.7709	5.7150	5.0388	5.0425
C2	1.5356		1.5357	1.5451	1.5451	2.3952	2.4563	3.7277	2.1873	2.1872	2.1715	2.1969	2.1973	2.1786	2.1969	2.1974	2.1786	4.4259	4.0833	4.0851
C3	2.4952	1.5357		2.5073	2.5073	1.3650	1.2161	2.3656	2.7461	2.7463	3.4590	2.7643	2.7682	3.4684	2.7644	2.7680	3.4684	3.2547	2.6627	2.6657
C4	2.5277	1.5451	2.5073		2.5270	2.8797	3.4817	4.2151	2.7805	3.4945	2.7700	1.0991	1.1015	1.1018	2.7761	3.4970	2.7689	4.7035	4.8924	4.4071
C5	2.5277	1.5451	2.5073	2.5270		2.8790	3.4821	4.2145	3.4946	2.7803	2.7702	2.7762	3.4971	2.7688	1.0991	1.1015	1.1018	4.7007	4.4074	4.8934
O6	3.7138	2.3952	1.3650	2.8797	2.8790		2.2673	1.4438	4.0160	4.0158	4.5467	2.5788	3.2574	3.8873	2.5781	3.2561	3.8869	2.0320	2.1003	2.1003
O7	2.7824	2.4563	1.2161	3.4817	3.4821	2.2673		2.6433	2.7342	2.7348	3.8746	3.8755	3.4657	4.4102	3.8760	3.4663	4.4105	3.7108	2.6308	2.6364
C8	4.8607	3.7277	2.3656	4.2151	4.2145	1.4438	2.6433		5.0016	5.0015	5.8038	3.8630	4.3790	5.2688	3.8625	4.3778	5.2684	1.0959	1.0996	1.0997
H9	1.0995	2.1873	2.7461	2.7805	3.4946	4.0160	2.7342	5.0016		1.7733	1.7872	3.7914	2.5745	3.1303	4.3514	3.7893	3.7849	5.9207	5.2468	4.9401
H10	1.0995	2.1872	2.7463	3.4945	2.7803	4.0158	2.7348	5.0015	1.7733		1.7872	4.3514	3.7893	3.7849	3.7913	2.5744	3.1299	5.9192	4.9361	5.2517
H11	1.1012	2.1715	3.4590	2.7700	2.7702	4.5467	3.8746	5.8038	1.7872	1.7872		3.7827	3.1194	2.5567	3.7828	3.1199	2.5568	6.5775	6.0288	6.0318
H12	3.4932	2.1969	2.7643	1.0991	2.7762	2.5788	3.8755	3.8630	3.7914	4.3514	3.7827		1.7842	1.7860	2.5719	3.7941	3.1238	4.1094	4.6750	4.1529
H13	2.7759	2.1973	2.7682	1.1015	3.4971	3.2574	3.4657	4.3790	2.5745	3.7893	3.1194	1.7842		1.7809	3.7941	4.3594	3.7819	4.9460	5.1181	4.2913
H14	2.7710	2.1786	3.4684	1.1018	2.7688	3.8873	4.4102	5.2688	3.1303	3.7849	2.5567	1.7860	1.7809		3.1234	3.7819	2.5534	5.7102	5.9057	5.5061
H15	3.4933	2.1969	2.7644	2.7761	1.0991	2.5781	3.8760	3.8625	4.3514	3.7913	3.7828	2.5719	3.7941	3.1234		1.7842	1.7860	4.1062	4.1553	4.6745
H16	2.7760	2.1974	2.7680	3.4970	1.1015	3.2561	3.4663	4.3778	3.7893	2.5744	3.1199	3.7941	4.3594	3.7819	1.7842		1.7809	4.9411	4.2909	5.1201
H17	2.7709	2.1786	3.4684	2.7689	1.1018	3.8869	4.4105	5.2684	3.7849	3.1299	2.5568	3.1238	3.7819	2.5534	1.7860	1.7809		5.7079	5.5064	5.9066
H18	5.7150	4.4259	3.2547	4.7035	4.7007	2.0320	3.7108	1.0959	5.9207	5.9192	6.5775	4.1094	4.9460	5.7102	4.1062	4.9411	5.7079		1.8065	1.8063
H19	5.0388	4.0833	2.6627	4.8924	4.4074	2.1003	2.6308	1.0996	5.2468	4.9361	6.0288	4.6750	5.1181	5.9057	4.1553	4.2909	5.5064	1.8065		1.7873
H20	5.0425	4.0851	2.6657	4.4071	4.8934	2.1003	2.6364	1.0997	4.9401	5.2517	6.0318	4.1529	4.2913	5.5061	4.6745	5.1201	5.9066	1.8063	1.7873

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	108.662	C1	C2	C4	110.267
C1	C2	C5	110.267	C2	C1	H9	111.128
C2	C1	H10	111.128	C2	C1	H11	109.784
C2	C3	O6	111.185	C2	C3	O7	126.016
C2	C4	H12	111.252	C2	C4	H13	111.147
C2	C4	H14	109.652	C2	C5	H15	111.251
C2	C5	H16	111.146	C2	C5	H17	109.653
C3	C2	C4	108.946	C3	C2	C5	108.943
C3	O6	C8	114.714	C4	C2	C5	109.721
O6	C3	O7	122.799	O6	C8	H18	105.454
O6	C8	H19	110.608	O6	C8	H20	110.604
H9	C1	H10	107.502	H9	C1	H11	108.606
H10	C1	H11	108.607	H12	C4	H13	108.346
H12	C4	H14	108.486	H13	C4	H14	107.855
H15	C5	H16	108.346	H15	C5	H17	108.487
H16	C5	H17	107.855	H18	C8	H19	110.731
H18	C8	H20	110.715	H19	C8	H20	108.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.361
3	C	0.420
4	C	-0.279
5	C	-0.279
6	O	-0.286
7	O	-0.310
8	C	-0.177
9	H	0.127
10	H	0.127
11	H	0.115
12	H	0.135
13	H	0.125
14	H	0.122
15	H	0.135
16	H	0.125
17	H	0.122
18	H	0.129
19	H	0.134
20	H	0.134

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

	x	y	z	Total
	-0.251	-1.644	0.000	1.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.180	1.696	0.001
y	1.696	-55.261	0.000
z	0.001	0.000	-49.504

Traceless
	x	y	z
x	8.203	1.696	0.001
y	1.696	-8.419	0.000
z	0.001	0.000	0.216

Polar
3z²-r²	0.432
x²-y²	11.081
xy	1.696
xz	0.001
yz	0.000

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

	x	y	z
x	13.018	0.181	-0.000
y	0.181	11.253	0.000
z	-0.000	0.000	10.164

<r²> (average value of r²) Å²

<r²>	299.767
(<r²>)^1/2	17.314

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

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