CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-386.015964
Energy at 298.15K	-386.004891
HF Energy	-383.940398
Nuclear repulsion energy	413.456999

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G*

A	B	C
0.10546	0.05054	0.04438

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.897	1.122	-0.005
C2	-0.970	-0.089	-0.000
C3	0.468	0.396	-0.001
C4	-1.206	-0.943	-1.250
C5	-1.207	-0.933	1.257
O6	1.340	-0.646	-0.001
O7	0.832	1.561	-0.001
C8	2.724	-0.253	0.000
H9	-1.729	1.741	-0.890
H10	-1.729	1.747	0.875
H11	-2.938	0.787	-0.004
H12	-0.556	-1.820	-1.255
H13	-1.017	-0.364	-2.160
H14	-2.248	-1.278	-1.272
H15	-0.556	-1.810	1.269
H16	-1.018	-0.347	2.162
H17	-2.248	-1.269	1.281
H18	3.284	-1.186	0.003
H19	2.952	0.339	0.887
H20	2.954	0.335	-0.889

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		1.5249	2.4736	2.5083	2.5083	3.6878	2.7639	4.8211	1.0926	1.0925	1.0943	3.4665	2.7618	2.7374	3.4665	2.7615	2.7378	5.6718	4.9918	4.9934
C2	1.5249		1.5174	1.5323	1.5324	2.3758	2.4431	3.6978	2.1711	2.1711	2.1545	2.1780	2.1780	2.1605	2.1780	2.1781	2.1607	4.3934	4.0438	4.0460
C3	2.4736	1.5174		2.4812	2.4803	1.3584	1.2203	2.3477	2.7245	2.7240	3.4287	2.7447	2.7289	3.4348	2.7435	2.7276	3.4342	3.2301	2.6387	2.6411
C4	2.5083	1.5323	2.4812		2.5068	2.8515	3.4618	4.1820	2.7574	3.4680	2.7469	1.0919	1.0947	1.0947	2.7424	3.4689	2.7565	4.6687	4.8482	4.3675
C5	2.5083	1.5324	2.4803	2.5068		2.8543	3.4578	4.1825	3.4681	2.7572	2.7471	2.7422	3.4690	2.7568	1.0919	1.0947	1.0947	4.6695	4.3646	4.8505
O6	3.6878	2.3758	1.3584	2.8515	2.8543		2.2642	1.4393	3.9874	3.9888	4.5116	2.5586	3.2090	3.8586	2.5613	3.2137	3.8605	2.0183	2.0880	2.0879
O7	2.7639	2.4431	1.2203	3.4618	3.4578	2.2642		2.6208	2.7166	2.7133	3.8492	3.8640	3.4336	4.3779	3.8600	3.4267	4.3749	3.6817	2.6026	2.6067
C8	4.8211	3.6978	2.3477	4.1820	4.1825	1.4393	2.6208		4.9591	4.9595	5.7573	3.8462	4.3220	5.2340	3.8463	4.3232	5.2343	1.0880	1.0909	1.0909
H9	1.0926	2.1711	2.7245	2.7574	3.4681	3.9874	2.7166	4.9591		1.7651	1.7770	3.7664	2.5593	3.0873	4.3175	3.7651	3.7471	5.8728	5.1989	4.8893
H10	1.0925	2.1711	2.7240	3.4680	2.7572	3.9888	2.7133	4.9595	1.7651		1.7771	4.3174	3.7655	3.7467	3.7661	2.5587	3.0876	5.8733	4.8880	5.2001
H11	1.0943	2.1545	3.4287	2.7469	2.7471	4.5116	3.8492	5.7573	1.7770	1.7771		3.7467	3.1088	2.5203	3.7470	3.1087	2.5210	6.5280	5.9742	5.9760
H12	3.4665	2.1780	2.7447	1.0919	2.7422	2.5586	3.8640	3.8462	3.7664	4.3174	3.7467		1.7750	1.7765	2.5244	3.7499	3.0982	4.0910	4.6435	4.1355
H13	2.7618	2.1780	2.7289	1.0947	3.4690	3.2090	3.4336	4.3220	2.5593	3.7655	3.1088	1.7750		1.7716	3.7499	4.3222	3.7650	4.8847	5.0536	4.2283
H14	2.7374	2.1605	3.4348	1.0947	2.7568	3.8586	4.3779	5.2340	3.0873	3.7467	2.5203	1.7765	1.7716		3.0990	3.7649	2.5534	5.6784	5.8586	5.4604
H15	3.4665	2.1780	2.7435	2.7424	1.0919	2.5613	3.8600	3.8463	4.3175	3.7661	3.7470	2.5244	3.7499	3.0990		1.7751	1.7765	4.0915	4.1316	4.6456
H16	2.7615	2.1781	2.7276	3.4689	1.0947	3.2137	3.4267	4.3232	3.7651	2.5587	3.1087	3.7499	4.3222	3.7649	1.7751		1.7716	4.8866	4.2261	5.0557
H17	2.7378	2.1607	3.4342	2.7565	1.0947	3.8605	4.3749	5.2343	3.7471	3.0876	2.5210	3.0982	3.7650	2.5534	1.7765	1.7716		5.6788	5.4575	5.8609
H18	5.6718	4.3934	3.2301	4.6687	4.6695	2.0183	3.6817	1.0880	5.8728	5.8733	6.5280	4.0910	4.8847	5.6784	4.0915	4.8866	5.6788		1.7940	1.7939
H19	4.9918	4.0438	2.6387	4.8482	4.3646	2.0880	2.6026	1.0909	5.1989	4.8880	5.9742	4.6435	5.0536	5.8586	4.1316	4.2261	5.4575	1.7940		1.7769
H20	4.9934	4.0460	2.6411	4.3675	4.8505	2.0879	2.6067	1.0909	4.8893	5.2001	5.9760	4.1355	4.2283	5.4604	4.6456	5.0557	5.8609	1.7939	1.7769

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	108.965	C1	C2	C4	110.099
C1	C2	C5	110.096	C2	C1	H9	111.305
C2	C1	H10	111.308	C2	C1	H11	109.702
C2	C3	O6	112.274	C2	C3	O7	125.242
C2	C4	H12	111.515	C2	C4	H13	111.184
C2	C4	H14	109.637	C2	C5	H15	111.508
C2	C5	H16	111.180	C2	C5	H17	109.642
C3	C2	C4	108.933	C3	C2	C5	108.875
C3	O6	C8	117.001	C4	C2	C5	109.842
O6	C3	O7	122.484	O6	C8	H18	105.857
O6	C8	H19	110.599	O6	C8	H20	110.592
H9	C1	H10	107.646	H9	C1	H11	108.385
H10	C1	H11	108.392	H12	C4	H13	108.320
H12	C4	H14	108.310	H13	C4	H14	107.756
H15	C5	H16	108.326	H15	C5	H17	108.307
H16	C5	H17	107.759	H18	C8	H19	110.301
H18	C8	H20	110.293	H19	C8	H20	109.168

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

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