CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVQZ

	hartrees
Energy at 0K	-384.473151
Energy at 298.15K
HF Energy	-384.473151
Nuclear repulsion energy	415.433959

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/aug-cc-pVQZ

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

Geometric Data calculated at LSDA/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.871	1.119	-0.005
C2	-0.963	-0.085	-0.000
C3	0.467	0.387	-0.001
C4	-1.200	-0.932	-1.236
C5	-1.200	-0.922	1.243
O6	1.329	-0.639	-0.001
O7	0.832	1.536	-0.001
C8	2.690	-0.256	0.000
H9	-1.697	1.741	-0.893
H10	-1.696	1.748	0.877
H11	-2.919	0.789	-0.003
H12	-0.535	-1.805	-1.253
H13	-1.038	-0.350	-2.155
H14	-2.242	-1.286	-1.240
H15	-0.534	-1.794	1.267
H16	-1.039	-0.333	2.157
H17	-2.241	-1.277	1.249
H18	3.271	-1.183	0.005
H19	2.920	0.352	0.886
H20	2.923	0.344	-0.891

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		1.5070	2.4498	2.4837	2.4836	3.6501	2.7350	4.7629	1.0980	1.0980	1.0992	3.4481	2.7341	2.7283	3.4480	2.7334	2.7287	5.6332	4.9327	4.9363
C2	1.5070		1.5063	1.5169	1.5170	2.3579	2.4187	3.6568	2.1605	2.1604	2.1425	2.1710	2.1726	2.1480	2.1710	2.1726	2.1481	4.3743	4.0069	4.0102
C3	2.4498	1.5063		2.4586	2.4576	1.3393	1.2055	2.3134	2.7042	2.7029	3.4105	2.7162	2.7293	3.4164	2.7148	2.7281	3.4157	3.2132	2.6083	2.6126
C4	2.4837	1.5169	2.4586		2.4788	2.8296	3.4271	4.1370	2.7400	3.4489	2.7271	1.0979	1.0996	1.1001	2.7302	3.4493	2.7162	4.6470	4.8090	4.3300
C5	2.4836	1.5170	2.4576	2.4788		2.8323	3.4230	4.1375	3.4490	2.7402	2.7267	2.7299	3.4494	2.7166	1.0979	1.0996	1.1001	4.6467	4.3273	4.8122
O6	3.6501	2.3579	1.3393	2.8296	2.8323		2.2305	1.4138	3.9512	3.9521	4.4816	2.5303	3.2131	3.8343	2.5328	3.2178	3.8360	2.0171	2.0737	2.0737
O7	2.7350	2.4187	1.2055	3.4271	3.4230	2.2305		2.5806	2.6897	2.6851	3.8252	3.8209	3.4199	4.3527	3.8166	3.4129	4.3497	3.6523	2.5586	2.5662
C8	4.7629	3.6568	2.3134	4.1370	4.1375	1.4138	2.5806		4.9016	4.9012	5.7055	3.7907	4.3066	5.1881	3.7905	4.3080	5.1883	1.0944	1.0989	1.0989
H9	1.0980	2.1605	2.7042	2.7400	3.4490	3.9512	2.6897	4.9016		1.7700	1.7863	3.7488	2.5302	3.0949	4.3028	3.7460	3.7399	5.8340	5.1389	4.8269
H10	1.0980	2.1604	2.7029	3.4489	2.7402	3.9521	2.6851	4.9012	1.7700		1.7865	4.3028	3.7463	3.7398	3.7487	2.5298	3.0960	5.8332	4.8227	5.1419
H11	1.0992	2.1425	3.4105	2.7271	2.7267	4.4816	3.8252	5.7055	1.7863	1.7865		3.7387	3.0774	2.5088	3.7385	3.0760	2.5088	6.4969	5.9228	5.9265
H12	3.4481	2.1710	2.7162	1.0979	2.7299	2.5303	3.8209	3.7907	3.7488	4.3028	3.7387		1.7838	1.7840	2.5205	3.7485	3.0743	4.0566	4.6006	4.0877
H13	2.7341	2.1726	2.7293	1.0996	3.4494	3.2131	3.4199	4.3066	2.5302	3.7463	3.0774	1.7838		1.7784	3.7485	4.3122	3.7274	4.8912	5.0403	4.2155
H14	2.7283	2.1480	3.4164	1.1001	2.7166	3.8343	4.3527	5.1881	3.0949	3.7398	2.5088	1.7840	1.7784		3.0755	3.7275	2.4886	5.6524	5.8176	5.4273
H15	3.4480	2.1710	2.7148	2.7302	1.0979	2.5328	3.8166	3.7905	4.3028	3.7487	3.7385	2.5205	3.7485	3.0755		1.7840	1.7840	4.0557	4.0847	4.6028
H16	2.7334	2.1726	2.7281	3.4493	1.0996	3.2178	3.4129	4.3080	3.7460	2.5298	3.0760	3.7485	4.3122	3.7275	1.7840		1.7784	4.8915	4.2137	5.0442
H17	2.7287	2.1481	3.4157	2.7162	1.1001	3.8360	4.3497	5.1883	3.7399	3.0960	2.5088	3.0743	3.7274	2.4886	1.7840	1.7784		5.6519	5.4245	5.8206
H18	5.6332	4.3743	3.2132	4.6470	4.6467	2.0171	3.6523	1.0944	5.8340	5.8332	6.4969	4.0566	4.8912	5.6524	4.0557	4.8915	5.6519		1.8042	1.8040
H19	4.9327	4.0069	2.6083	4.8090	4.3273	2.0737	2.5586	1.0989	5.1389	4.8227	5.9228	4.6006	5.0403	5.8176	4.0847	4.2137	5.4245	1.8042		1.7768
H20	4.9363	4.0102	2.6126	4.3300	4.8122	2.0737	2.5662	1.0989	4.8269	5.1419	5.9265	4.0877	4.2155	5.4273	4.6028	5.0442	5.8206	1.8040	1.7768

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	108.777	C1	C2	C4	110.437
C1	C2	C5	110.426	C2	C1	H9	111.091
C2	C1	H10	111.087	C2	C1	H11	109.588
C2	C3	O6	111.779	C2	C3	O7	125.868
C2	C4	H12	111.241	C2	C4	H13	111.269
C2	C4	H14	109.293	C2	C5	H15	111.230
C2	C5	H16	111.263	C2	C5	H17	109.292
C3	C2	C4	108.829	C3	C2	C5	108.758
C3	O6	C8	114.310	C4	C2	C5	109.573
O6	C3	O7	122.353	O6	C8	H18	106.373
O6	C8	H19	110.611	O6	C8	H20	110.612
H9	C1	H10	107.421	H9	C1	H11	108.784
H10	C1	H11	108.796	H12	C4	H13	108.538
H12	C4	H14	108.509	H13	C4	H14	107.892
H15	C5	H16	108.551	H15	C5	H17	108.511
H16	C5	H17	107.896	H18	C8	H19	110.700
H18	C8	H20	110.675	H19	C8	H20	107.894

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.915
2	C	0.693
3	C	1.137
4	C	-0.898
5	C	-0.898
6	O	-0.577
7	O	-0.796
8	C	-0.815
9	H	0.212
10	H	0.212
11	H	0.253
12	H	0.239
13	H	0.210
14	H	0.260
15	H	0.239
16	H	0.209
17	H	0.260
18	H	0.375
19	H	0.300
20	H	0.300

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

	x	y	z	Total
	0.046	-1.811	0.002	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.899	-1.922	0.000
y	-1.922	-55.652	0.001
z	0.000	0.001	-49.645

Traceless
	x	y	z
x	7.749	-1.922	0.000
y	-1.922	-8.380	0.001
z	0.000	0.001	0.631

Polar
3z²-r²	1.261
x²-y²	10.753
xy	-1.922
xz	0.000
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>	291.100
(<r²>)^1/2	17.062

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

using model chemistry: LSDA/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: LSDA/aug-cc-pVQZ

States and conformations

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