CCCBDB calculation results Page

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

Energy calculated at ROHF/aug-cc-pVQZ

	hartrees
Energy at 0K	-384.108119
Energy at 298.15K
HF Energy	-384.108119
Nuclear repulsion energy	414.225464

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 ROHF/aug-cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at ROHF/aug-cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at ROHF/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.904	1.114	-0.004
C2	-0.965	-0.092	-0.000
C3	0.479	0.400	-0.001
C4	-1.202	-0.946	-1.255
C5	-1.202	-0.938	1.261
O6	1.351	-0.593	-0.001
O7	0.809	1.536	-0.001
C8	2.723	-0.258	0.000
H9	-1.749	1.730	-0.879
H10	-1.750	1.736	0.866
H11	-2.933	0.773	-0.004
H12	-0.570	-1.822	-1.264
H13	-1.009	-0.377	-2.157
H14	-2.235	-1.271	-1.283
H15	-0.570	-1.814	1.276
H16	-1.010	-0.363	2.159
H17	-2.235	-1.263	1.290
H18	3.258	-1.192	0.002
H19	2.974	0.318	0.878
H20	2.975	0.315	-0.880

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		1.5290	2.4880	2.5106	2.5106	3.6762	2.7460	4.8260	1.0811	1.0811	1.0833	3.4630	2.7681	2.7261	3.4630	2.7678	2.7265	5.6545	5.0209	5.0217
C2	1.5290		1.5255	1.5364	1.5365	2.3698	2.4079	3.6913	2.1701	2.1701	2.1495	2.1790	2.1764	2.1556	2.1790	2.1765	2.1557	4.3642	4.0562	4.0577
C3	2.4880	1.5255		2.4921	2.4914	1.3221	1.1830	2.3381	2.7398	2.7394	3.4319	2.7634	2.7329	3.4349	2.7623	2.7319	3.4344	3.2033	2.6463	2.6480
C4	2.5106	1.5364	2.4921		2.5158	2.8663	3.4319	4.1773	2.7577	3.4635	2.7419	1.0805	1.0838	1.0830	2.7493	3.4689	2.7650	4.6403	4.8562	4.3793
C5	2.5106	1.5365	2.4914	2.5158		2.8687	3.4286	4.1781	3.4635	2.7575	2.7422	2.7491	3.4690	2.7652	1.0805	1.0838	1.0830	4.6417	4.3773	4.8581
O6	3.6762	2.3698	1.3221	2.8663	2.8687		2.1974	1.4119	3.9730	3.9743	4.4965	2.6071	3.2042	3.8679	2.6095	3.2083	3.8696	1.9989	2.0579	2.0579
O7	2.7460	2.4079	1.1830	3.4319	3.4286	2.1974		2.6228	2.7119	2.7093	3.8186	3.8442	3.4084	4.3342	3.8408	3.4027	4.3317	3.6666	2.6349	2.6378
C8	4.8260	3.6913	2.3381	4.1773	4.1781	1.4119	2.6228		4.9722	4.9728	5.7484	3.8584	4.3117	5.2197	3.8587	4.3134	5.2202	1.0775	1.0794	1.0794
H9	1.0811	2.1701	2.7398	2.7577	3.4635	3.9730	2.7119	4.9722		1.7455	1.7558	3.7633	2.5740	3.0668	4.3123	3.7626	3.7281	5.8647	5.2336	4.9322
H10	1.0811	2.1701	2.7394	3.4635	2.7575	3.9743	2.7093	4.9728	1.7455		1.7558	4.3122	3.7629	3.7276	3.7630	2.5734	3.0670	5.8656	4.9321	5.2343
H11	1.0833	2.1495	3.4319	2.7419	2.7422	4.4965	3.8186	5.7484	1.7558	1.7558		3.7295	3.1086	2.5102	3.7299	3.1086	2.5109	6.4954	5.9892	5.9901
H12	3.4630	2.1790	2.7634	1.0805	2.7491	2.6071	3.8442	3.8584	3.7633	4.3122	3.7295		1.7546	1.7539	2.5402	3.7474	3.0999	4.0810	4.6611	4.1572
H13	2.7681	2.1764	2.7329	1.0838	3.4690	3.2042	3.4084	4.3117	2.5740	3.7629	3.1086	1.7546		1.7508	3.7474	4.3164	3.7644	4.8512	5.0554	4.2407
H14	2.7261	2.1556	3.4349	1.0830	2.7652	3.8679	4.3342	5.2197	3.0668	3.7276	2.5102	1.7539	1.7508		3.1007	3.7644	2.5728	5.6416	5.8583	5.4606
H15	3.4630	2.1790	2.7623	2.7493	1.0805	2.6095	3.8408	3.8587	4.3123	3.7630	3.7299	2.5402	3.7474	3.1007		1.7547	1.7539	4.0820	4.1542	4.6631
H16	2.7678	2.1765	2.7319	3.4689	1.0838	3.2083	3.4027	4.3134	3.7626	2.5734	3.1086	3.7474	4.3164	3.7644	1.7547		1.7508	4.8539	4.2397	5.0573
H17	2.7265	2.1557	3.4344	2.7650	1.0830	3.8696	4.3317	5.2202	3.7281	3.0670	2.5109	3.0999	3.7644	2.5728	1.7539	1.7508		5.6425	5.4586	5.8601
H18	5.6545	4.3642	3.2033	4.6403	4.6417	1.9989	3.6666	1.0775	5.8647	5.8656	6.4954	4.0810	4.8512	5.6416	4.0820	4.8539	5.6425		1.7688	1.7688
H19	5.0209	4.0562	2.6463	4.8562	4.3773	2.0579	2.6349	1.0794	5.2336	4.9321	5.9892	4.6611	5.0554	5.8583	4.1542	4.2397	5.4586	1.7688		1.7579
H20	5.0217	4.0577	2.6480	4.3793	4.8581	2.0579	2.6378	1.0794	4.9322	5.2343	5.9901	4.1572	4.2407	5.4606	4.6631	5.0573	5.8601	1.7688	1.7579

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	109.085	C1	C2	C4	109.975
C1	C2	C5	109.972	C2	C1	H9	111.333
C2	C1	H10	111.336	C2	C1	H11	109.561
C2	C3	O6	112.457	C2	C3	O7	125.027
C2	C4	H12	111.564	C2	C4	H13	111.155
C2	C4	H14	109.543	C2	C5	H15	111.557
C2	C5	H16	111.152	C2	C5	H17	109.547
C3	C2	C4	108.962	C3	C2	C5	108.906
C3	O6	C8	117.520	C4	C2	C5	109.915
O6	C3	O7	122.516	O6	C8	H18	106.048
O6	C8	H19	110.680	O6	C8	H20	110.675
H9	C1	H10	107.660	H9	C1	H11	108.424
H10	C1	H11	108.430	H12	C4	H13	108.329
H12	C4	H14	108.328	H13	C4	H14	107.806
H15	C5	H16	108.335	H15	C5	H17	108.325
H16	C5	H17	107.809	H18	C8	H19	110.190
H18	C8	H20	110.185	H19	C8	H20	109.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVQZ Charges (e)

Number	Element	Mulliken
1	C	-1.066
2	C	0.912
3	C	1.435
4	C	-1.066
5	C	-1.066
6	O	-0.792
7	O	-0.946
8	C	-0.880
9	H	0.239
10	H	0.239
11	H	0.288
12	H	0.263
13	H	0.256
14	H	0.281
15	H	0.263
16	H	0.256
17	H	0.281
18	H	0.410
19	H	0.346
20	H	0.346

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

	x	y	z	Total
	-0.001	-2.038	0.002	2.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.134	-1.989	0.004
y	-1.989	-55.898	-0.001
z	0.004	-0.001	-49.157

Traceless
	x	y	z
x	8.393	-1.989	0.004
y	-1.989	-9.253	-0.001
z	0.004	-0.001	0.859

Polar
3z²-r²	1.719
x²-y²	11.764
xy	-1.989
xz	0.004
yz	-0.001

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	294.574
(<r²>)^1/2	17.163

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

using model chemistry: ROHF/aug-cc-pVQZ

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: ROHF/aug-cc-pVQZ

States and conformations

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