CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-386.362152
Energy at 298.15K	-386.375458
HF Energy	-386.362152
Nuclear repulsion energy	410.675932

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3045	15.80
2	A	3128	3019	35.00
3	A	3127	3017	23.29
4	A	3124	3015	2.89
5	A	3124	3014	15.82
6	A	3116	3007	32.84
7	A	3101	2993	23.06
8	A	3099	2991	10.81
9	A	3050	2943	29.72
10	A	3045	2939	24.87
11	A	3036	2930	11.17
12	A	3034	2928	28.19
13	A	1812	1749	192.29
14	A	1522	1468	20.84
15	A	1502	1450	9.89
16	A	1498	1446	4.71
17	A	1497	1445	4.64
18	A	1490	1438	0.04
19	A	1483	1432	0.14
20	A	1480	1428	6.11
21	A	1476	1424	0.07
22	A	1471	1419	7.03
23	A	1431	1381	8.85
24	A	1401	1352	3.10
25	A	1395	1346	3.09
26	A	1306	1260	61.98
27	A	1252	1209	4.08
28	A	1229	1186	2.31
29	A	1212	1170	100.46
30	A	1183	1142	241.55
31	A	1179	1137	1.23
32	A	1059	1022	13.45
33	A	1050	1013	0.23
34	A	1012	976	5.24
35	A	968	934	0.04
36	A	947	914	2.24
37	A	941	908	1.22
38	A	872	841	11.74
39	A	795	767	1.59
40	A	778	751	4.92
41	A	587	566	2.33
42	A	494	476	2.39
43	A	377	364	0.90
44	A	361	349	10.52
45	A	338	327	0.39
46	A	318	307	6.70
47	A	285	275	2.64
48	A	254	245	0.09
49	A	247	238	1.00
50	A	199	192	0.15
51	A	198	191	1.46
52	A	130	125	1.45
53	A	108	104	0.48
54	A	38	36	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38157.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 36821.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.10473	0.05005	0.04406

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.910	1.126	-0.003
C2	-0.973	-0.090	-0.000
C3	0.476	0.405	-0.000
C4	-1.209	-0.949	-1.261
C5	-1.210	-0.944	1.265
O6	1.350	-0.626	-0.000
O7	0.827	1.558	-0.000
C8	2.734	-0.258	0.000
H9	-1.746	1.749	-0.886
H10	-1.745	1.753	0.877
H11	-2.952	0.792	-0.002
H12	-0.543	-1.815	-1.283
H13	-1.045	-0.366	-2.173
H14	-2.244	-1.308	-1.276
H15	-0.543	-1.809	1.291
H16	-1.045	-0.357	2.174
H17	-2.244	-1.303	1.281
H18	3.291	-1.195	0.004
H19	2.976	0.335	0.886
H20	2.978	0.328	-0.889

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		1.5349	2.4922	2.5259	2.5259	3.7012	2.7709	4.8456	1.0928	1.0928	1.0946	3.4862	2.7725	2.7672	3.4861	2.7722	2.7674	5.6956	5.0283	5.0313
C2	1.5349		1.5313	1.5439	1.5440	2.3847	2.4412	3.7110	2.1822	2.1822	2.1668	2.1919	2.1918	2.1737	2.1920	2.1918	2.1738	4.4056	4.0694	4.0718
C3	2.4922	1.5313		2.5024	2.5019	1.3521	1.2058	2.3534	2.7431	2.7422	3.4499	2.7586	2.7618	3.4578	2.7578	2.7610	3.4574	3.2385	2.6532	2.6566
C4	2.5259	1.5439	2.5024		2.5256	2.8713	3.4676	4.1972	2.7761	3.4870	2.7670	1.0923	1.0950	1.0950	2.7737	3.4898	2.7668	4.6816	4.8756	4.3937
C5	2.5259	1.5440	2.5019	2.5256		2.8730	3.4653	4.1976	3.4871	2.7764	2.7666	2.7736	3.4899	2.7669	1.0923	1.0950	1.0950	4.6809	4.3927	4.8780
O6	3.7012	2.3847	1.3521	2.8713	2.8730		2.2465	1.4317	4.0011	4.0015	4.5304	2.5773	3.2440	3.8740	2.5789	3.2467	3.8751	2.0228	2.0861	2.0861
O7	2.7709	2.4412	1.2058	3.4676	3.4653	2.2465		2.6335	2.7275	2.7247	3.8564	3.8601	3.4538	4.3902	3.8578	3.4500	4.3885	3.6951	2.6263	2.6324
C8	4.8456	3.7110	2.3534	4.1972	4.1976	1.4317	2.6335		4.9878	4.9874	5.7824	3.8482	4.3602	5.2446	3.8483	4.3611	5.2448	1.0903	1.0930	1.0931
H9	1.0928	2.1822	2.7431	2.7761	3.4871	4.0011	2.7275	4.9878		1.7627	1.7755	3.7816	2.5734	3.1217	4.3402	3.7797	3.7754	5.9017	5.2371	4.9327
H10	1.0928	2.1822	2.7422	3.4870	2.7764	4.0015	2.7247	4.9874	1.7627		1.7756	4.3402	3.7797	3.7754	3.7817	2.5734	3.1225	5.9008	4.9291	5.2400
H11	1.0946	2.1668	3.4499	2.7670	2.7666	4.5304	3.8564	5.7824	1.7755	1.7756		3.7736	3.1140	2.5568	3.7734	3.1131	2.5566	6.5524	6.0115	6.0144
H12	3.4862	2.1919	2.7586	1.0923	2.7736	2.5773	3.8601	3.8482	3.7816	4.3402	3.7736		1.7724	1.7742	2.5736	3.7855	3.1186	4.0921	4.6592	4.1410
H13	2.7725	2.1918	2.7618	1.0950	3.4899	3.2440	3.4538	4.3602	2.5734	3.7797	3.1140	1.7724		1.7693	3.7855	4.3475	3.7742	4.9222	5.1001	4.2794
H14	2.7672	2.1737	3.4578	1.0950	2.7669	3.8740	4.3902	5.2446	3.1217	3.7754	2.5568	1.7742	1.7693		3.1190	3.7742	2.5564	5.6822	5.8834	5.4859
H15	3.4861	2.1920	2.7578	2.7737	1.0923	2.5789	3.8578	3.8483	4.3402	3.7817	3.7734	2.5736	3.7855	3.1190		1.7725	1.7742	4.0910	4.1405	4.6605
H16	2.7722	2.1918	2.7610	3.4898	1.0950	3.2467	3.4500	4.3611	3.7797	2.5734	3.1131	3.7855	4.3475	3.7742	1.7725		1.7693	4.9214	4.2788	5.1032
H17	2.7674	2.1738	3.4574	2.7668	1.0950	3.8751	4.3885	5.2448	3.7754	3.1225	2.5566	3.1186	3.7742	2.5564	1.7742	1.7693		5.6815	5.4848	5.8854
H18	5.6956	4.4056	3.2385	4.6816	4.6809	2.0228	3.6951	1.0903	5.9017	5.9008	6.5524	4.0921	4.9222	5.6822	4.0910	4.9214	5.6815		1.7939	1.7938
H19	5.0283	4.0694	2.6532	4.8756	4.3927	2.0861	2.6263	1.0930	5.2371	4.9291	6.0115	4.6592	5.1001	5.8834	4.1405	4.2788	5.4848	1.7939		1.7749
H20	5.0313	4.0718	2.6566	4.3937	4.8780	2.0861	2.6324	1.0931	4.9327	5.2400	6.0144	4.1410	4.2794	5.4859	4.6605	5.1032	5.8854	1.7938	1.7749

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	108.739	C1	C2	C4	110.253
C1	C2	C5	110.246	C2	C1	H9	111.173
C2	C1	H10	111.171	C2	C1	H11	109.844
C2	C3	O6	111.437	C2	C3	O7	125.801
C2	C4	H12	111.353	C2	C4	H13	111.176
C2	C4	H14	109.748	C2	C5	H15	111.347
C2	C5	H16	111.172	C2	C5	H17	109.749
C3	C2	C4	108.925	C3	C2	C5	108.886
C3	O6	C8	115.396	C4	C2	C5	109.757
O6	C3	O7	122.761	O6	C8	H18	105.857
O6	C8	H19	110.715	O6	C8	H20	110.712
H9	C1	H10	107.512	H9	C1	H11	108.520
H10	C1	H11	108.526	H12	C4	H13	108.255
H12	C4	H14	108.414	H13	C4	H14	107.782
H15	C5	H16	108.261	H15	C5	H17	108.414
H16	C5	H17	107.785	H18	C8	H19	110.502
H18	C8	H20	110.484	H19	C8	H20	108.569

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	0.129
3	C	0.454
4	C	-0.409
5	C	-0.409
6	O	-0.241
7	O	-0.370
8	C	-0.239
9	H	0.123
10	H	0.123
11	H	0.105
12	H	0.129
13	H	0.119
14	H	0.114
15	H	0.129
16	H	0.119
17	H	0.114
18	H	0.131
19	H	0.139
20	H	0.139

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

	x	y	z	Total
	0.137	-1.709	0.002	1.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.741	-1.703	0.001
y	-1.703	-54.295	0.000
z	0.001	0.000	-48.460

Traceless
	x	y	z
x	7.636	-1.703	0.001
y	-1.703	-8.195	0.000
z	0.001	0.000	0.558

Polar
3z²-r²	1.116
x²-y²	10.554
xy	-1.703
xz	0.001
yz	0.000

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

	x	y	z
x	12.061	-0.185	-0.000
y	-0.185	10.365	-0.001
z	-0.000	-0.001	9.371

<r²> (average value of r²) Å²

<r²>	297.382
(<r²>)^1/2	17.245

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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