CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVQZ

	hartrees
Energy at 0K	-386.016302
Energy at 298.15K	-386.029391
HF Energy	-386.016302
Nuclear repulsion energy	409.415533

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/aug-cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3086	11.98
2	A	3054	3054	22.46
3	A	3054	3054	31.30
4	A	3051	3051	0.02
5	A	3050	3050	16.18
6	A	3046	3046	26.66
7	A	3031	3031	24.17
8	A	3030	3030	10.37
9	A	2978	2978	31.73
10	A	2974	2974	27.42
11	A	2964	2964	15.33
12	A	2963	2963	29.40
13	A	1725	1725	211.97
14	A	1469	1469	27.36
15	A	1450	1450	12.14
16	A	1445	1445	7.53
17	A	1444	1444	6.03
18	A	1436	1436	0.15
19	A	1432	1432	0.06
20	A	1427	1427	9.25
21	A	1422	1422	0.11
22	A	1411	1411	9.40
23	A	1375	1375	8.98
24	A	1347	1347	6.58
25	A	1342	1342	6.90
26	A	1252	1252	36.69
27	A	1209	1209	5.94
28	A	1188	1188	2.73
29	A	1161	1161	56.56
30	A	1129	1129	1.39
31	A	1127	1127	267.89
32	A	1020	1020	14.60
33	A	1013	1013	0.09
34	A	974	974	5.09
35	A	935	935	0.01
36	A	923	923	2.86
37	A	917	917	1.09
38	A	845	845	12.47
39	A	775	775	2.74
40	A	752	752	3.11
41	A	570	570	1.18
42	A	480	480	2.20
43	A	367	367	0.77
44	A	350	350	8.95
45	A	331	331	0.31
46	A	309	309	6.34
47	A	279	279	2.19
48	A	244	244	0.33
49	A	243	243	0.88
50	A	200	200	0.22
51	A	193	193	2.09
52	A	127	127	1.43
53	A	108	108	0.62
54	A	24	24	0.78

Unscaled Zero Point Vibrational Energy (zpe) 37022.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37022.9 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/aug-cc-pVQZ

A	B	C
0.10454	0.04970	0.04374

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

Geometric Data calculated at PBEPBE/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.910	1.127	-0.005
C2	-0.976	-0.089	-0.000
C3	0.478	0.403	-0.001
C4	-1.219	-0.948	-1.258
C5	-1.220	-0.938	1.265
O6	1.356	-0.638	-0.001
O7	0.835	1.564	-0.001
C8	2.747	-0.260	0.000
H9	-1.746	1.750	-0.893
H10	-1.746	1.757	0.878
H11	-2.955	0.788	-0.004
H12	-0.568	-1.830	-1.275
H13	-1.042	-0.368	-2.175
H14	-2.265	-1.288	-1.273
H15	-0.568	-1.819	1.289
H16	-1.044	-0.351	2.177
H17	-2.265	-1.280	1.280
H18	3.307	-1.200	0.004
H19	2.985	0.335	0.891
H20	2.987	0.330	-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		1.5330	2.4947	2.5198	2.5198	3.7121	2.7789	4.8588	1.0971	1.0971	1.0987	3.4864	2.7743	2.7502	3.4863	2.7734	2.7510	5.7120	5.0384	5.0404
C2	1.5330		1.5346	1.5424	1.5425	2.3959	2.4518	3.7268	2.1848	2.1848	2.1646	2.1960	2.1936	2.1719	2.1960	2.1937	2.1720	4.4246	4.0819	4.0843
C3	2.4947	1.5346		2.5070	2.5061	1.3619	1.2148	2.3642	2.7488	2.7481	3.4541	2.7756	2.7622	3.4636	2.7739	2.7614	3.4630	3.2517	2.6618	2.6647
C4	2.5198	1.5424	2.5070		2.5229	2.8829	3.4797	4.2176	2.7730	3.4866	2.7563	1.0968	1.0990	1.0994	2.7704	3.4910	2.7655	4.7057	4.8928	4.4115
C5	2.5198	1.5425	2.5061	2.5229		2.8858	3.4758	4.2184	3.4866	2.7730	2.7562	2.7698	3.4911	2.7663	1.0968	1.0990	1.0994	4.7066	4.4093	4.8955
O6	3.7121	2.3959	1.3619	2.8829	2.8858		2.2628	1.4411	4.0153	4.0166	4.5407	2.5980	3.2480	3.8925	2.6003	3.2536	3.8942	2.0301	2.0962	2.0961
O7	2.7789	2.4518	1.2148	3.4797	3.4758	2.2628		2.6428	2.7367	2.7331	3.8682	3.8874	3.4613	4.3997	3.8829	3.4550	4.3969	3.7083	2.6321	2.6372
C8	4.8588	3.7268	2.3642	4.2176	4.2184	1.4411	2.6428		5.0026	5.0029	5.7974	3.8836	4.3699	5.2719	3.8833	4.3725	5.2722	1.0940	1.0973	1.0973
H9	1.0971	2.1848	2.7488	2.7730	3.4866	4.0153	2.7367	5.0026		1.7704	1.7826	3.7885	2.5745	3.1057	4.3464	3.7852	3.7645	5.9194	5.2501	4.9419
H10	1.0971	2.1848	2.7481	3.4866	2.7730	4.0166	2.7331	5.0029	1.7704		1.7827	4.3464	3.7859	3.7639	3.7880	2.5735	3.1069	5.9198	4.9402	5.2519
H11	1.0987	2.1646	3.4541	2.7563	2.7562	4.5407	3.8682	5.7974	1.7826	1.7827		3.7636	3.1161	2.5289	3.7640	3.1149	2.5298	6.5698	6.0238	6.0259
H12	3.4864	2.1960	2.7756	1.0968	2.7698	2.5980	3.8874	3.8836	3.7885	4.3464	3.7636		1.7807	1.7808	2.5646	3.7857	3.1164	4.1292	4.6909	4.1777
H13	2.7743	2.1936	2.7622	1.0990	3.4911	3.2480	3.4613	4.3699	2.5745	3.7859	3.1161	1.7807		1.7766	3.7858	4.3519	3.7771	4.9344	5.1093	4.2850
H14	2.7502	2.1719	3.4636	1.0994	2.7663	3.8925	4.3997	5.2719	3.1057	3.7639	2.5289	1.7808	1.7766		3.1186	3.7773	2.5531	5.7166	5.9053	5.5086
H15	3.4863	2.1960	2.7739	2.7704	1.0968	2.6003	3.8829	3.8833	4.3464	3.7880	3.7640	2.5646	3.7858	3.1186		1.7809	1.7808	4.1291	4.1740	4.6927
H16	2.7734	2.1937	2.7614	3.4910	1.0990	3.2536	3.4550	4.3725	3.7852	2.5735	3.1149	3.7857	4.3519	3.7773	1.7809		1.7766	4.9372	4.2847	5.1130
H17	2.7510	2.1720	3.4630	2.7655	1.0994	3.8942	4.3969	5.2722	3.7645	3.1069	2.5298	3.1164	3.7771	2.5531	1.7808	1.7766		5.7167	5.5063	5.9076
H18	5.7120	4.4246	3.2517	4.7057	4.7066	2.0301	3.7083	1.0940	5.9194	5.9198	6.5698	4.1292	4.9344	5.7166	4.1291	4.9372	5.7167		1.8020	1.8019
H19	5.0384	4.0819	2.6618	4.8928	4.4093	2.0962	2.6321	1.0973	5.2501	4.9402	6.0238	4.6909	5.1093	5.9053	4.1740	4.2847	5.5063	1.8020		1.7840
H20	5.0404	4.0843	2.6647	4.4115	4.8955	2.0961	2.6372	1.0973	4.9419	5.2519	6.0259	4.1777	4.2850	5.5086	4.6927	5.1130	5.9076	1.8019	1.7840

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	108.825	C1	C2	C4	110.038
C1	C2	C5	110.032	C2	C1	H9	111.256
C2	C1	H10	111.255	C2	C1	H11	109.563
C2	C3	O6	111.476	C2	C3	O7	125.786
C2	C4	H12	111.511	C2	C4	H13	111.185
C2	C4	H14	109.457	C2	C5	H15	111.500
C2	C5	H16	111.181	C2	C5	H17	109.457
C3	C2	C4	109.123	C3	C2	C5	109.059
C3	O6	C8	114.980	C4	C2	C5	109.737
O6	C3	O7	122.739	O6	C8	H18	105.593
O6	C8	H19	110.606	O6	C8	H20	110.600
H9	C1	H10	107.579	H9	C1	H11	108.546
H10	C1	H11	108.554	H12	C4	H13	108.384
H12	C4	H14	108.360	H13	C4	H14	107.830
H15	C5	H16	108.394	H15	C5	H17	108.362
H16	C5	H17	107.833	H18	C8	H19	110.641
H18	C8	H20	110.627	H19	C8	H20	108.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-1.117
2	C	1.273
3	C	1.139
4	C	-1.253
5	C	-1.253
6	O	-0.631
7	O	-0.847
8	C	-1.081
9	H	0.254
10	H	0.254
11	H	0.295
12	H	0.277
13	H	0.283
14	H	0.299
15	H	0.277
16	H	0.283
17	H	0.299
18	H	0.508
19	H	0.370
20	H	0.370

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

	x	y	z	Total
	0.065	-1.789	0.002	1.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.881	-1.902	0.000
y	-1.902	-55.806	0.001
z	0.000	0.001	-49.772

Traceless
	x	y	z
x	7.908	-1.902	0.000
y	-1.902	-8.479	0.001
z	0.000	0.001	0.571

Polar
3z²-r²	1.142
x²-y²	10.924
xy	-1.902
xz	0.000
yz	0.001

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

	x	y	z
x	14.568	-0.161	-0.001
y	-0.161	12.637	-0.001
z	-0.001	-0.001	11.443

<r²> (average value of r²) Å²

<r²>	299.830
(<r²>)^1/2	17.316

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

using model chemistry: PBEPBE/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

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