CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-384.167809
Energy at 298.15K
HF Energy	-384.167809
Nuclear repulsion energy	410.872219

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3086	6.04
2	A	3096	3033	19.61
3	A	3094	3032	11.08
4	A	3093	3030	10.69
5	A	3092	3030	6.03
6	A	3089	3027	18.59
7	A	3075	3013	18.73
8	A	3073	3011	9.64
9	A	3005	2944	20.47
10	A	2993	2932	16.59
11	A	2983	2923	12.84
12	A	2982	2922	22.52
13	A	1724	1689	149.89
14	A	1499	1469	45.27
15	A	1476	1446	24.44
16	A	1471	1441	1.67
17	A	1469	1439	14.77
18	A	1467	1437	0.36
19	A	1456	1427	0.31
20	A	1447	1418	16.41
21	A	1445	1416	0.01
22	A	1427	1398	36.31
23	A	1399	1371	13.77
24	A	1376	1348	19.60
25	A	1367	1339	21.31
26	A	1313	1287	32.29
27	A	1264	1239	15.86
28	A	1234	1209	3.19
29	A	1182	1158	249.56
30	A	1150	1127	11.36
31	A	1130	1107	0.05
32	A	1042	1021	5.27
33	A	1033	1012	0.80
34	A	999	978	3.08
35	A	959	940	0.99
36	A	955	935	6.31
37	A	950	931	1.83
38	A	872	855	13.57
39	A	790	774	3.69
40	A	753	737	4.18
41	A	590	578	1.52
42	A	496	486	2.69
43	A	374	366	0.89
44	A	352	345	7.89
45	A	336	329	0.79
46	A	314	308	12.87
47	A	281	275	3.49
48	A	279	273	0.22
49	A	251	246	2.24
50	A	209	205	0.01
51	A	193	189	2.49
52	A	130	128	3.53
53	A	41	40	0.39
54	A	64i	63i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37579.3 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 36816.5 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 LSDA/6-31G

A	B	C
0.10510	0.05054	0.04423

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

Geometric Data calculated at LSDA/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.901	1.116	-0.004
C2	0.976	-0.087	-0.000
C3	-0.449	0.399	-0.001
C4	1.200	-0.938	1.250
C5	1.200	-0.946	-1.245
O6	-1.338	-0.644	-0.001
O7	-0.827	1.575	-0.001
C8	-2.734	-0.257	0.000
H9	1.727	1.749	0.884
H10	1.727	1.743	-0.895
H11	2.952	0.779	-0.003
H12	0.498	-1.789	1.273
H13	1.060	-0.340	2.169
H14	2.235	-1.327	1.248
H15	0.498	-1.797	-1.262
H16	1.060	-0.354	-2.168
H17	2.234	-1.335	-1.241
H18	-3.300	-1.196	-0.016
H19	-2.961	0.362	-0.884
H20	-2.968	0.334	0.901

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		1.5177	2.4567	2.5066	2.5069	3.6856	2.7663	4.8336	1.1034	1.1034	1.1044	3.4692	2.7477	2.7654	3.4693	2.7481	2.7659	5.6915	4.9979	5.0133
C2	1.5177		1.5051	1.5293	1.5292	2.3793	2.4522	3.7134	2.1717	2.1717	2.1578	2.1782	2.1858	2.1636	2.1781	2.1857	2.1636	4.4171	4.0595	4.0672
C3	2.4567	1.5051		2.4642	2.4650	1.3700	1.2357	2.3771	2.7093	2.7101	3.4223	2.7027	2.7445	3.4264	2.7033	2.7460	3.4270	3.2668	2.6630	2.6763
C4	2.5066	1.5293	2.4642		2.4958	2.8447	3.4630	4.1839	2.7624	3.4743	2.7544	1.1031	1.1049	1.1053	2.7468	3.4706	2.7263	4.6821	4.8540	4.3721
C5	2.5069	1.5292	2.4650	2.4958		2.8425	3.4662	4.1835	3.4744	2.7629	2.7547	2.7467	3.4706	2.7264	1.1031	1.1049	1.1053	4.6716	4.3768	4.8598
O6	3.6856	2.3793	1.3700	2.8447	2.8425		2.2770	1.4490	3.9874	3.9867	4.5194	2.5106	3.2479	3.8455	2.5079	3.2448	3.8438	2.0387	2.1042	2.1043
O7	2.7663	2.4522	1.2357	3.4630	3.4662	2.2770		2.6440	2.7088	2.7119	3.8625	3.8335	3.4555	4.3998	3.8362	3.4613	4.4024	3.7141	2.6084	2.6335
C8	4.8336	3.7134	2.3771	4.1839	4.1835	1.4490	2.6440		4.9703	4.9704	5.7795	3.7967	4.3711	5.2336	3.7960	4.3707	5.2333	1.0969	1.1025	1.1025
H9	1.1034	2.1717	2.7093	2.7624	3.4744	3.9874	2.7088	4.9703		1.7785	1.7964	3.7651	2.5422	3.1386	4.3227	3.7655	3.7788	5.8953	5.1987	4.9037
H10	1.1034	2.1717	2.7101	3.4743	2.7629	3.9867	2.7119	4.9704	1.7785		1.7963	4.3228	3.7652	3.7785	3.7654	2.5428	3.1391	5.8897	4.8878	5.2209
H11	1.1044	2.1578	3.4223	2.7544	2.7547	4.5194	3.8625	5.7795	1.7964	1.7963		3.7736	3.0902	2.5520	3.7739	3.0906	2.5525	6.5566	5.9930	6.0052
H12	3.4692	2.1782	2.7027	1.1031	2.7467	2.5106	3.8335	3.7967	3.7651	4.3228	3.7736		1.7934	1.7970	2.5354	3.7700	3.0884	4.0546	4.6092	4.0819
H13	2.7477	2.1858	2.7445	1.1049	3.4706	3.2479	3.4555	4.3711	2.5422	3.7652	3.0902	1.7934		1.7893	3.7700	4.3371	3.7410	4.9515	5.0974	4.2767
H14	2.7654	2.1636	3.4264	1.1053	2.7264	3.8455	4.3998	5.2336	3.1386	3.7785	2.5520	1.7970	1.7893		3.0888	3.7411	2.4887	5.6788	5.8647	5.4727
H15	3.4693	2.1781	2.7033	2.7468	1.1031	2.5079	3.8362	3.7960	4.3227	3.7654	3.7739	2.5354	3.7700	3.0888		1.7933	1.7970	4.0420	4.0948	4.6079
H16	2.7481	2.1857	2.7460	3.4706	1.1049	3.2448	3.4613	4.3707	3.7655	2.5428	3.0906	3.7700	4.3371	3.7411	1.7933		1.7893	4.9344	4.2815	5.1104
H17	2.7659	2.1636	3.4270	2.7263	1.1053	3.8438	4.4024	5.2333	3.7788	3.1391	2.5525	3.0884	3.7410	2.4887	1.7970	1.7893		5.6700	5.4774	5.8685
H18	5.6915	4.4171	3.2668	4.6821	4.6716	2.0387	3.7141	1.0969	5.8953	5.8897	6.5566	4.0546	4.9515	5.6788	4.0420	4.9344	5.6700		1.8154	1.8147
H19	4.9979	4.0595	2.6630	4.8540	4.3768	2.1042	2.6084	1.1025	5.1987	4.8878	5.9930	4.6092	5.0974	5.8647	4.0948	4.2815	5.4774	1.8154		1.7848
H20	5.0133	4.0672	2.6763	4.3721	4.8598	2.1043	2.6335	1.1025	4.9037	5.2209	6.0052	4.0819	4.2767	5.4727	4.6079	5.1104	5.8685	1.8147	1.7848

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	108.724	C1	C2	C4	110.705
C1	C2	C5	110.728	C2	C1	H9	110.906
C2	C1	H10	110.909	C2	C1	H11	109.756
C2	C3	O6	111.611	C2	C3	O7	126.657
C2	C4	H12	110.633	C2	C4	H13	111.127
C2	C4	H14	109.364	C2	C5	H15	110.632
C2	C5	H16	111.131	C2	C5	H17	109.368
C3	C2	C4	108.595	C3	C2	C5	108.655
C3	O6	C8	114.940	C4	C2	C5	109.378
O6	C3	O7	121.733	O6	C8	H18	105.571
O6	C8	H19	110.374	O6	C8	H20	110.383
H9	C1	H10	107.390	H9	C1	H11	108.912
H10	C1	H11	108.900	H12	C4	H13	108.628
H12	C4	H14	108.920	H13	C4	H14	108.105
H15	C5	H16	108.619	H15	C5	H17	108.922
H16	C5	H17	108.105	H18	C8	H19	111.260
H18	C8	H20	111.191	H19	C8	H20	108.075

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.471
2	C	-0.035
3	C	0.433
4	C	-0.482
5	C	-0.482
6	O	-0.430
7	O	-0.373
8	C	-0.299
9	H	0.176
10	H	0.176
11	H	0.153
12	H	0.185
13	H	0.169
14	H	0.165
15	H	0.185
16	H	0.168
17	H	0.165
18	H	0.193
19	H	0.202
20	H	0.202

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

	x	y	z	Total
	-0.268	-1.701	0.003	1.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.585	1.744	0.001
y	1.744	-55.336	0.003
z	0.001	0.003	-48.770

Traceless
	x	y	z
x	9.467	1.744	0.001
y	1.744	-9.658	0.003
z	0.001	0.003	0.191

Polar
3z²-r²	0.382
x²-y²	12.750
xy	1.744
xz	0.001
yz	0.003

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

	x	y	z
x	11.800	0.135	-0.003
y	0.135	10.226	0.000
z	-0.003	0.000	8.939

<r²> (average value of r²) Å²

<r²>	295.781
(<r²>)^1/2	17.198

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

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

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