CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-385.737100
Energy at 298.15K	-385.750144
HF Energy	-385.737100
Nuclear repulsion energy	405.053066

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3100	11.19
2	A	3098	3056	20.03
3	A	3092	3050	32.70
4	A	3090	3047	9.39
5	A	3086	3044	14.66
6	A	3080	3037	32.94
7	A	3066	3023	23.98
8	A	3063	3021	13.01
9	A	3009	2968	26.00
10	A	2993	2952	24.94
11	A	2984	2943	15.89
12	A	2982	2941	31.86
13	A	1667	1644	145.42
14	A	1518	1497	25.74
15	A	1498	1477	14.37
16	A	1495	1475	9.50
17	A	1491	1470	0.16
18	A	1488	1467	7.10
19	A	1483	1463	0.15
20	A	1474	1453	0.02
21	A	1470	1450	10.52
22	A	1434	1414	13.45
23	A	1419	1399	6.76
24	A	1395	1376	9.32
25	A	1389	1370	9.17
26	A	1277	1260	12.24
27	A	1237	1220	7.17
28	A	1213	1196	4.50
29	A	1154	1138	12.38
30	A	1126	1111	296.33
31	A	1123	1108	1.04
32	A	1041	1027	21.55
33	A	1040	1026	0.14
34	A	968	955	0.06
35	A	949	936	2.70
36	A	936	924	9.18
37	A	934	922	1.90
38	A	839	828	10.21
39	A	759	748	4.68
40	A	730	720	3.45
41	A	573	565	1.36
42	A	483	477	2.64
43	A	375	370	0.87
44	A	350	345	7.42
45	A	335	330	0.43
46	A	309	305	11.18
47	A	280	276	3.52
48	A	262	259	0.10
49	A	247	243	2.08
50	A	212	209	0.08
51	A	190	187	2.53
52	A	127	126	3.77
53	A	55	55	0.29
54	A	30	29	0.18

Unscaled Zero Point Vibrational Energy (zpe) 37531.1 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 37013.2 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 PBEPBE/6-31G

A	B	C
0.10228	0.04878	0.04277

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.936	1.127	0.000
C2	0.989	-0.091	0.000
C3	-0.459	0.411	0.000
C4	1.223	-0.956	1.269
C5	1.223	-0.955	-1.269
O6	-1.365	-0.649	0.000
O7	-0.833	1.600	0.000
C8	-2.791	-0.260	-0.000
H9	1.770	1.756	0.890
H10	1.770	1.757	-0.889
H11	2.984	0.782	0.000
H12	0.538	-1.819	1.290
H13	1.067	-0.362	2.187
H14	2.263	-1.327	1.274
H15	0.538	-1.818	-1.290
H16	1.067	-0.361	-2.187
H17	2.263	-1.327	-1.274
H18	-3.338	-1.210	-0.006
H19	-3.023	0.341	-0.893
H20	-3.025	0.330	0.899

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		1.5429	2.4995	2.5410	2.5410	3.7480	2.8092	4.9263	1.1023	1.1023	1.1037	3.5061	2.7844	2.7841	3.5061	2.7845	2.7841	5.7688	5.0991	5.1046
C2	1.5429		1.5324	1.5535	1.5536	2.4187	2.4856	3.7836	2.1945	2.1945	2.1780	2.2024	2.2049	2.1849	2.2024	2.2049	2.1849	4.4694	4.1320	4.1350
C3	2.4995	1.5324		2.5116	2.5116	1.3945	1.2459	2.4269	2.7515	2.7514	3.4630	2.7622	2.7763	3.4717	2.7622	2.7762	3.4717	3.3045	2.7155	2.7206
C4	2.5410	1.5535	2.5116		2.5386	2.8983	3.5169	4.2669	2.7928	3.5095	2.7808	1.1016	1.1041	1.1044	2.7861	3.5103	2.7728	4.7429	4.9374	4.4538
C5	2.5410	1.5536	2.5116	2.5386		2.8984	3.5167	4.2669	3.5095	2.7928	2.7808	2.7861	3.5103	2.7728	1.1016	1.1041	1.1044	4.7396	4.4546	4.9398
O6	3.7480	2.4187	1.3945	2.8983	2.8984		2.3105	1.4785	4.0504	4.0504	4.5782	2.5792	3.2828	3.9041	2.5793	3.2829	3.9042	2.0518	2.1271	2.1271
O7	2.8092	2.4856	1.2459	3.5169	3.5167	2.3105		2.7003	2.7559	2.7556	3.9041	3.9024	3.4986	4.4469	3.9022	3.4982	4.4467	3.7643	2.6787	2.6881
C8	4.9263	3.7836	2.4269	4.2669	4.2669	1.4785	2.7003		5.0660	5.0660	5.8686	3.8957	4.4358	5.3202	3.8958	4.4358	5.3202	1.0964	1.1007	1.1008
H9	1.1023	2.1945	2.7515	2.7928	3.5095	4.0504	2.7559	5.0660		1.7791	1.7930	3.8025	2.5815	3.1461	4.3645	3.8007	3.7988	5.9750	5.3060	5.0033
H10	1.1023	2.1945	2.7514	3.5095	2.7928	4.0504	2.7556	5.0660	1.7791		1.7930	4.3644	3.8007	3.7988	3.8025	2.5815	3.1461	5.9732	4.9975	5.3133
H11	1.1037	2.1780	3.4630	2.7808	2.7808	4.5782	3.9041	5.8686	1.7930	1.7930		3.7958	3.1251	2.5671	3.7958	3.1250	2.5671	6.6289	6.0887	6.0932
H12	3.5061	2.2024	2.7622	1.1016	2.7861	2.5792	3.9024	3.8957	3.8025	4.3644	3.7958		1.7907	1.7935	2.5797	3.8065	3.1289	4.1324	4.7015	4.1794
H13	2.7844	2.2049	2.7763	1.1041	3.5103	3.2828	3.4986	4.4358	2.5815	3.8007	3.1251	1.7907		1.7876	3.8065	4.3736	3.7868	4.9934	5.1673	4.3454
H14	2.7841	2.1849	3.4717	1.1044	2.7728	3.9041	4.4469	5.3202	3.1461	3.7988	2.5671	1.7935	1.7876		3.1288	3.7868	2.5481	5.7468	5.9507	5.5544
H15	3.5061	2.2024	2.7622	2.7861	1.1016	2.5793	3.9022	3.8958	4.3645	3.8025	3.7958	2.5797	3.8065	3.1288		1.7907	1.7935	4.1286	4.1829	4.7018
H16	2.7845	2.2049	2.7762	3.5103	1.1041	3.2829	3.4982	4.4358	3.8007	2.5815	3.1250	3.8065	4.3736	3.7868	1.7907		1.7876	4.9880	4.3461	5.1718
H17	2.7841	2.1849	3.4717	2.7728	1.1044	3.9042	4.4467	5.3202	3.7988	3.1461	2.5671	3.1289	3.7868	2.5481	1.7935	1.7876		5.7441	5.5552	5.9526
H18	5.7688	4.4694	3.3045	4.7429	4.7396	2.0518	3.7643	1.0964	5.9750	5.9732	6.6289	4.1324	4.9934	5.7468	4.1286	4.9880	5.7441		1.8140	1.8138
H19	5.0991	4.1320	2.7155	4.9374	4.4546	2.1271	2.6787	1.1007	5.3060	4.9975	6.0887	4.7015	5.1673	5.9507	4.1829	4.3461	5.5552	1.8140		1.7923
H20	5.1046	4.1350	2.7206	4.4538	4.9398	2.1271	2.6881	1.1008	5.0033	5.3133	6.0932	4.1794	4.3454	5.5544	4.7018	5.1718	5.9526	1.8138	1.7923

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	108.733	C1	C2	C4	110.296
C1	C2	C5	110.294	C2	C1	H9	111.017
C2	C1	H10	111.017	C2	C1	H11	109.649
C2	C3	O6	111.371	C2	C3	O7	126.621
C2	C4	H12	110.947	C2	C4	H13	110.992
C2	C4	H14	109.417	C2	C5	H15	110.945
C2	C5	H16	110.991	C2	C5	H17	109.417
C3	C2	C4	108.954	C3	C2	C5	108.950
C3	O6	C8	115.257	C4	C2	C5	109.581
O6	C3	O7	122.008	O6	C8	H18	104.685
O6	C8	H19	110.262	O6	C8	H20	110.255
H9	C1	H10	107.603	H9	C1	H11	108.741
H10	C1	H11	108.742	H12	C4	H13	108.551
H12	C4	H14	108.780	H13	C4	H14	108.079
H15	C5	H16	108.553	H15	C5	H17	108.781
H16	C5	H17	108.080	H18	C8	H19	111.306
H18	C8	H20	111.283	H19	C8	H20	109.001

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.422
2	C	-0.067
3	C	0.499
4	C	-0.435
5	C	-0.435
6	O	-0.459
7	O	-0.406
8	C	-0.239
9	H	0.162
10	H	0.162
11	H	0.141
12	H	0.172
13	H	0.154
14	H	0.151
15	H	0.172
16	H	0.154
17	H	0.151
18	H	0.176
19	H	0.184
20	H	0.184

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

	x	y	z	Total
	-0.237	-1.680	-0.000	1.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.424	1.708	0.001
y	1.708	-55.360	0.000
z	0.001	0.000	-48.759

Traceless
	x	y	z
x	9.636	1.708	0.001
y	1.708	-9.769	0.000
z	0.001	0.000	0.133

Polar
3z²-r²	0.266
x²-y²	12.936
xy	1.708
xz	0.001
yz	0.000

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

	x	y	z
x	12.014	0.161	-0.001
y	0.161	10.322	0.000
z	-0.001	0.000	8.935

<r²> (average value of r²) Å²

<r²>	304.384
(<r²>)^1/2	17.447

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

using model chemistry: PBEPBE/6-31G

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/6-31G

States and conformations

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