CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-386.094679
Energy at 298.15K	-386.107825
HF Energy	-386.094679
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3062	21.84
2	A	3092	3032	45.79
3	A	3092	3031	33.94
4	A	3090	3029	22.91
5	A	3088	3028	0.49
6	A	3080	3019	43.20
7	A	3064	3004	29.92
8	A	3062	3002	15.33
9	A	3012	2953	37.61
10	A	3005	2946	33.74
11	A	2994	2935	16.92
12	A	2992	2933	38.01
13	A	1765	1731	181.32
14	A	1524	1494	18.52
15	A	1505	1476	8.26
16	A	1503	1473	4.91
17	A	1495	1465	6.93
18	A	1492	1463	0.09
19	A	1488	1459	0.01
20	A	1481	1452	5.36
21	A	1480	1451	0.07
22	A	1456	1427	3.51
23	A	1428	1400	7.12
24	A	1398	1370	2.97
25	A	1393	1365	2.76
26	A	1282	1257	36.03
27	A	1237	1213	4.17
28	A	1216	1192	2.70
29	A	1188	1164	45.88
30	A	1156	1133	0.59
31	A	1152	1129	308.36
32	A	1047	1027	19.48
33	A	1042	1022	0.16
34	A	986	967	7.96
35	A	964	945	0.02
36	A	939	921	2.43
37	A	932	913	1.31
38	A	855	838	11.78
39	A	778	763	2.46
40	A	752	737	3.62
41	A	577	566	1.47
42	A	487	477	2.44
43	A	378	370	0.82
44	A	359	352	10.08
45	A	340	333	0.36
46	A	316	310	7.00
47	A	288	283	2.15
48	A	257	252	0.06
49	A	255	250	1.69
50	A	205	201	0.32
51	A	195	191	1.70
52	A	124	121	1.45
53	A	105	103	0.81
54	A	13	13	0.56

Unscaled Zero Point Vibrational Energy (zpe) 37761.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 37021.5 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 B97D3/6-31G*

A	B	C
0.10385	0.04958	0.04359

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.917	1.127	-0.001
C2	-0.977	-0.090	-0.000
C3	0.477	0.407	-0.000
C4	-1.218	-0.948	-1.265
C5	-1.218	-0.946	1.266
O6	1.357	-0.638	-0.000
O7	0.834	1.572	-0.000
C8	2.750	-0.261	0.000
H9	-1.752	1.753	-0.888
H10	-1.752	1.754	0.886
H11	-2.962	0.786	-0.000
H12	-0.561	-1.826	-1.283
H13	-1.039	-0.361	-2.178
H14	-2.263	-1.293	-1.282
H15	-0.561	-1.825	1.285
H16	-1.040	-0.359	2.178
H17	-2.263	-1.292	1.284
H18	3.306	-1.204	0.001
H19	2.989	0.332	0.893
H20	2.989	0.330	-0.894

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		1.5382	2.4999	2.5284	2.5284	3.7194	2.7867	4.8690	1.0978	1.0978	1.0997	3.4939	2.7796	2.7604	3.4939	2.7795	2.7605	5.7193	5.0491	5.0500
C2	1.5382		1.5370	1.5470	1.5470	2.3974	2.4589	3.7311	2.1876	2.1876	2.1702	2.1984	2.1957	2.1779	2.1984	2.1957	2.1779	4.4252	4.0867	4.0874
C3	2.4999	1.5370		2.5119	2.5118	1.3663	1.2188	2.3691	2.7508	2.7507	3.4603	2.7771	2.7629	3.4700	2.7768	2.7627	3.4699	3.2554	2.6664	2.6673
C4	2.5284	1.5470	2.5119		2.5307	2.8855	3.4876	4.2211	2.7786	3.4940	2.7657	1.0973	1.1000	1.1002	2.7755	3.4978	2.7756	4.7046	4.8977	4.4127
C5	2.5284	1.5470	2.5118	2.5307		2.8859	3.4871	4.2212	3.4941	2.7786	2.7656	2.7754	3.4979	2.7757	1.0973	1.1000	1.1002	4.7042	4.4124	4.8983
O6	3.7194	2.3974	1.3663	2.8855	2.8859		2.2716	1.4433	4.0210	4.0212	4.5481	2.5953	3.2499	3.8954	2.5956	3.2506	3.8956	2.0293	2.0976	2.0976
O7	2.7867	2.4589	1.2188	3.4876	3.4871	2.2716		2.6519	2.7401	2.7395	3.8770	3.8916	3.4630	4.4097	3.8909	3.4620	4.4093	3.7174	2.6416	2.6433
C8	4.8690	3.7311	2.3691	4.2211	4.2212	1.4433	2.6519		5.0111	5.0111	5.8076	3.8806	4.3719	5.2761	3.8804	4.3721	5.2760	1.0947	1.0977	1.0977
H9	1.0978	2.1876	2.7508	2.7786	3.4941	4.0210	2.7401	5.0111		1.7733	1.7849	3.7927	2.5771	3.1133	4.3519	3.7902	3.7741	5.9256	5.2593	4.9501
H10	1.0978	2.1876	2.7507	3.4940	2.7786	4.0212	2.7395	5.0111	1.7733		1.7849	4.3519	3.7903	3.7740	3.7927	2.5769	3.1135	5.9254	4.9491	5.2603
H11	1.0997	2.1702	3.4603	2.7657	2.7656	4.5481	3.8770	5.8076	1.7849	1.7849		3.7734	3.1235	2.5410	3.7734	3.1233	2.5411	6.5765	6.0346	6.0355
H12	3.4939	2.1984	2.7771	1.0973	2.7754	2.5953	3.8916	3.8806	3.7927	4.3519	3.7734		1.7824	1.7834	2.5681	3.7900	3.1256	4.1214	4.6893	4.1718
H13	2.7796	2.1957	2.7629	1.1000	3.4979	3.2499	3.4630	4.3719	2.5771	3.7903	3.1235	1.7824		1.7796	3.7901	4.3564	3.7875	4.9335	5.1120	4.2845
H14	2.7604	2.1779	3.4700	1.1002	2.7757	3.8954	4.4097	5.2761	3.1133	3.7740	2.5410	1.7834	1.7796		3.1258	3.7875	2.5659	5.7150	5.9114	5.5106
H15	3.4939	2.1984	2.7768	2.7755	1.0973	2.5956	3.8909	3.8804	4.3519	3.7927	3.7734	2.5681	3.7901	3.1258		1.7824	1.7834	4.1209	4.1716	4.6895
H16	2.7795	2.1957	2.7627	3.4978	1.1000	3.2506	3.4620	4.3721	3.7902	2.5769	3.1233	3.7900	4.3564	3.7875	1.7824		1.7796	4.9331	4.2843	5.1129
H17	2.7605	2.1779	3.4699	2.7756	1.1002	3.8956	4.4093	5.2760	3.7741	3.1135	2.5411	3.1256	3.7875	2.5659	1.7834	1.7796		5.7147	5.5103	5.9120
H18	5.7193	4.4252	3.2554	4.7046	4.7042	2.0293	3.7174	1.0947	5.9256	5.9254	6.5765	4.1214	4.9335	5.7150	4.1209	4.9331	5.7147		1.8041	1.8040
H19	5.0491	4.0867	2.6664	4.8977	4.4124	2.0976	2.6416	1.0977	5.2593	4.9491	6.0346	4.6893	5.1120	5.9114	4.1716	4.2843	5.5103	1.8041		1.7861
H20	5.0500	4.0874	2.6673	4.4127	4.8983	2.0976	2.6433	1.0977	4.9501	5.2603	6.0355	4.1718	4.2845	5.5106	4.6895	5.1129	5.9120	1.8040	1.7861

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	108.914	C1	C2	C4	109.937
C1	C2	C5	109.934	C2	C1	H9	111.162
C2	C1	H10	111.161	C2	C1	H11	109.745
C2	C3	O6	111.709	C2	C3	O7	125.815
C2	C4	H12	111.470	C2	C4	H13	111.099
C2	C4	H14	109.651	C2	C5	H15	111.468
C2	C5	H16	111.098	C2	C5	H17	109.651
C3	C2	C4	109.144	C3	C2	C5	109.127
C3	O6	C8	115.601	C4	C2	C5	109.762
O6	C3	O7	122.476	O6	C8	H18	105.576
O6	C8	H19	110.557	O6	C8	H20	110.553
H9	C1	H10	107.623	H9	C1	H11	108.529
H10	C1	H11	108.531	H12	C4	H13	108.312
H12	C4	H14	108.381	H13	C4	H14	107.814
H15	C5	H16	108.315	H15	C5	H17	108.382
H16	C5	H17	107.815	H18	C8	H19	110.658
H18	C8	H20	110.650	H19	C8	H20	108.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.443
2	C	-0.017
3	C	0.619
4	C	-0.459
5	C	-0.459
6	O	-0.442
7	O	-0.470
8	C	-0.236
9	H	0.159
10	H	0.159
11	H	0.139
12	H	0.166
13	H	0.153
14	H	0.150
15	H	0.166
16	H	0.153
17	H	0.150
18	H	0.166
19	H	0.173
20	H	0.173

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

	x	y	z	Total
	0.203	-1.693	0.001	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.165	-1.706	0.000
y	-1.706	-54.174	0.000
z	0.000	0.000	-48.379

Traceless
	x	y	z
x	8.112	-1.706	0.000
y	-1.706	-8.402	0.000
z	0.000	0.000	0.290

Polar
3z²-r²	0.581
x²-y²	11.009
xy	-1.706
xz	0.000
yz	0.000

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

	x	y	z
x	11.974	-0.171	-0.000
y	-0.171	10.268	-0.000
z	-0.000	-0.000	9.108

<r²> (average value of r²) Å²

<r²>	299.735
(<r²>)^1/2	17.313

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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