CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-71.343860
Energy at 298.15K	-71.357811
HF Energy	-71.343860
Nuclear repulsion energy	229.242271

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3010	36.12
2	A	3316	2996	41.05
3	A	3281	2964	72.94
4	A	3278	2962	48.17
5	A	3274	2958	0.74
6	A	3262	2947	90.57
7	A	3247	2934	29.34
8	A	3245	2932	17.48
9	A	3228	2916	55.42
10	A	3194	2885	36.08
11	A	3183	2875	14.77
12	A	3181	2874	52.72
13	A	1942	1754	328.43
14	A	1654	1495	26.86
15	A	1637	1478	8.58
16	A	1633	1475	5.29
17	A	1632	1475	5.51
18	A	1625	1468	4.61
19	A	1622	1465	0.00
20	A	1618	1462	0.37
21	A	1613	1457	2.16
22	A	1611	1456	0.03
23	A	1570	1419	8.32
24	A	1544	1395	3.24
25	A	1537	1388	2.09
26	A	1454	1313	198.23
27	A	1366	1234	2.56
28	A	1345	1215	0.83
29	A	1339	1210	147.27
30	A	1303	1177	238.90
31	A	1289	1164	4.19
32	A	1155	1043	16.95
33	A	1144	1034	0.31
34	A	1100	994	16.95
35	A	1049	948	0.00
36	A	1022	923	1.69
37	A	1018	919	1.01
38	A	949	857	9.15
39	A	852	769	2.73
40	A	849	767	9.98
41	A	626	565	6.89
42	A	526	476	4.00
43	A	401	363	1.96
44	A	387	350	13.80
45	A	360	325	0.17
46	A	340	307	6.51
47	A	310	280	2.83
48	A	282	255	0.01
49	A	274	248	2.89
50	A	220	199	0.82
51	A	211	191	2.30
52	A	182	165	0.03
53	A	129	116	2.74
54	A	40	36	1.27

Unscaled Zero Point Vibrational Energy (zpe) 40888.2 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 36938.4 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 HF/CEP-121G*

A	B	C
0.10539	0.04989	0.04409

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.914	1.125	-0.005
C2	-0.973	-0.092	-0.000
C3	0.481	0.400	-0.001
C4	-1.211	-0.951	-1.262
C5	-1.211	-0.941	1.269
O6	1.358	-0.608	-0.001
O7	0.822	1.546	-0.001
C8	2.739	-0.256	0.000
H9	-1.758	1.743	-0.884
H10	-1.758	1.750	0.868
H11	-2.948	0.787	-0.004
H12	-0.573	-1.829	-1.273
H13	-1.022	-0.381	-2.169
H14	-2.246	-1.282	-1.289
H15	-0.573	-1.818	1.288
H16	-1.023	-0.363	2.171
H17	-2.247	-1.272	1.298
H18	3.280	-1.192	0.003
H19	2.983	0.323	0.882
H20	2.985	0.319	-0.884

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		1.5386	2.5026	2.5276	2.5276	3.7029	2.7681	4.8540	1.0853	1.0852	1.0877	3.4834	2.7832	2.7482	3.4834	2.7829	2.7486	5.6875	5.0410	5.0419
C2	1.5386		1.5348	1.5454	1.5456	2.3875	2.4301	3.7160	2.1825	2.1825	2.1611	2.1905	2.1884	2.1673	2.1905	2.1885	2.1675	4.3929	4.0743	4.0761
C3	2.5026	1.5348		2.5056	2.5046	1.3359	1.1963	2.3515	2.7561	2.7556	3.4503	2.7742	2.7508	3.4529	2.7729	2.7494	3.4522	3.2199	2.6543	2.6563
C4	2.5276	1.5454	2.5056		2.5313	2.8821	3.4585	4.2046	2.7755	3.4840	2.7606	1.0845	1.0879	1.0872	2.7677	3.4884	2.7801	4.6713	4.8793	4.3999
C5	2.5276	1.5456	2.5046	2.5313		2.8850	3.4543	4.2053	3.4841	2.7753	2.7608	2.7676	3.4885	2.7803	1.0846	1.0879	1.0872	4.6727	4.3973	4.8815
O6	3.7029	2.3875	1.3359	2.8821	2.8850		2.2201	1.4255	4.0019	4.0034	4.5258	2.6150	3.2272	3.8861	2.6179	3.2319	3.8882	2.0086	2.0705	2.0704
O7	2.7681	2.4301	1.1963	3.4585	3.4543	2.2201		2.6313	2.7336	2.7302	3.8452	3.8673	3.4368	4.3668	3.8632	3.4298	4.3636	3.6798	2.6355	2.6389
C8	4.8540	3.7160	2.3515	4.2046	4.2053	1.4255	2.6313		4.9999	5.0005	5.7816	3.8817	4.3432	5.2505	3.8820	4.3449	5.2510	1.0813	1.0828	1.0829
H9	1.0853	2.1825	2.7561	2.7755	3.4841	4.0019	2.7336	4.9999		1.7523	1.7619	3.7833	2.5891	3.0906	4.3360	3.7823	3.7533	5.8973	5.2544	4.9516
H10	1.0852	2.1825	2.7556	3.4840	2.7753	4.0034	2.7302	5.0005	1.7523		1.7619	4.3360	3.7826	3.7528	3.7831	2.5886	3.0910	5.8982	4.9513	5.2549
H11	1.0877	2.1611	3.4503	2.7606	2.7608	4.5258	3.8452	5.7816	1.7619	1.7619		3.7536	3.1237	2.5338	3.7540	3.1237	2.5346	6.5342	6.0142	6.0154
H12	3.4834	2.1905	2.7742	1.0845	2.7676	2.6150	3.8673	3.8817	3.7833	4.3360	3.7536		1.7607	1.7603	2.5614	3.7705	3.1180	4.1082	4.6820	4.1741
H13	2.7832	2.1884	2.7508	1.0879	3.4885	3.2272	3.4368	4.3432	2.5891	3.7826	3.1237	1.7607		1.7567	3.7705	4.3399	3.7831	4.8862	5.0833	4.2651
H14	2.7482	2.1673	3.4529	1.0872	2.7803	3.8861	4.3668	5.2505	3.0906	3.7528	2.5338	1.7603	1.7567		3.1187	3.7831	2.5867	5.6754	5.8848	5.4853
H15	3.4834	2.1905	2.7729	2.7677	1.0846	2.6179	3.8632	3.8820	4.3360	3.7831	3.7540	2.5614	3.7705	3.1187		1.7608	1.7603	4.1094	4.1704	4.6843
H16	2.7829	2.1885	2.7494	3.4884	1.0879	3.2319	3.4298	4.3449	3.7823	2.5886	3.1237	3.7705	4.3399	3.7831	1.7608		1.7567	4.8891	4.2634	5.0852
H17	2.7486	2.1675	3.4522	2.7801	1.0872	3.8882	4.3636	5.2510	3.7533	3.0910	2.5346	3.1180	3.7831	2.5867	1.7603	1.7567		5.6765	5.4828	5.8870
H18	5.6875	4.3929	3.2199	4.6713	4.6727	2.0086	3.6798	1.0813	5.8973	5.8982	6.5342	4.1082	4.8862	5.6754	4.1094	4.8891	5.6765		1.7771	1.7771
H19	5.0410	4.0743	2.6543	4.8793	4.3973	2.0705	2.6355	1.0828	5.2544	4.9513	6.0142	4.6820	5.0833	5.8848	4.1704	4.2634	5.4828	1.7771		1.7663
H20	5.0419	4.0761	2.6563	4.3999	4.8815	2.0704	2.6389	1.0829	4.9516	5.2549	6.0154	4.1741	4.2651	5.4853	4.6843	5.0852	5.8870	1.7771	1.7663

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	109.029	C1	C2	C4	110.084
C1	C2	C5	110.080	C2	C1	H9	111.397
C2	C1	H10	111.401	C2	C1	H11	109.553
C2	C3	O6	112.360	C2	C3	O7	125.234
C2	C4	H12	111.596	C2	C4	H13	111.223
C2	C4	H14	109.591	C2	C5	H15	111.588
C2	C5	H16	111.220	C2	C5	H17	109.597
C3	C2	C4	108.864	C3	C2	C5	108.795
C3	O6	C8	116.725	C4	C2	C5	109.957
O6	C3	O7	122.406	O6	C8	H18	105.680
O6	C8	H19	110.523	O6	C8	H20	110.515
H9	C1	H10	107.670	H9	C1	H11	108.353
H10	C1	H11	108.361	H12	C4	H13	108.281
H12	C4	H14	108.300	H13	C4	H14	107.726
H15	C5	H16	108.287	H15	C5	H17	108.295
H16	C5	H17	107.729	H18	C8	H19	110.402
H18	C8	H20	110.396	H19	C8	H20	109.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.558
2	C	0.237
3	C	0.407
4	C	-0.602
5	C	-0.603
6	O	-0.352
7	O	-0.421
8	C	-0.268
9	H	0.181
10	H	0.181
11	H	0.169
12	H	0.194
13	H	0.177
14	H	0.176
15	H	0.194
16	H	0.178
17	H	0.177
18	H	0.181
19	H	0.176
20	H	0.176

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

	x	y	z	Total
	0.066	-2.029	0.003	2.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.501	-1.978	0.001
y	-1.978	-56.106	0.001
z	0.001	0.001	-49.109

Traceless
	x	y	z
x	9.106	-1.978	0.001
y	-1.978	-9.801	0.001
z	0.001	0.001	0.695

Polar
3z²-r²	1.390
x²-y²	12.604
xy	-1.978
xz	0.001
yz	0.001

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

	x	y	z
x	11.058	-0.108	-0.000
y	-0.108	10.257	-0.001
z	-0.000	-0.001	9.325

<r²> (average value of r²) Å²

<r²>	243.675
(<r²>)^1/2	15.610

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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