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	hartrees
Energy at 0K	-231.781002
Energy at 298.15K
HF Energy	-230.997304
Nuclear repulsion energy	175.672423

Atom	x (Å)	y (Å)	z (Å)
H1	0.296	0.557	2.163
H2	0.296	0.557	-2.163
H3	-1.020	1.367	-1.307
H4	-1.020	1.367	1.307
H5	0.604	2.050	1.274
H6	0.604	2.050	-1.274
C7	0.041	1.118	-1.265
C8	0.041	1.118	1.265
H9	1.413	0.031	0.000
C10	0.361	0.316	0.000
C11	-0.437	-0.970	0.000
H12	-1.536	-0.822	0.000
O13	0.041	-2.081	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3257	3.7981	1.7665	1.7651	3.7597	3.4829	1.0890	2.4909	2.1773	2.7472	3.1519	3.4206
H2	4.3257		1.7665	3.7981	3.7597	1.7651	1.0890	3.4829	2.4909	2.1773	2.7472	3.1519	3.4206
H3	3.7981	1.7665		2.6135	3.1247	1.7623	1.0907	2.7932	3.0686	2.1730	2.7404	2.6010	3.8366
H4	1.7665	3.7981	2.6135		1.7623	3.1247	2.7932	1.0907	3.0686	2.1730	2.7404	2.6010	3.8366
H5	1.7651	3.7597	3.1247	1.7623		2.5475	2.7625	1.0889	2.5215	2.1658	3.4394	3.8016	4.3595
H6	3.7597	1.7651	1.7623	3.1247	2.5475		1.0889	2.7625	2.5215	2.1658	3.4394	3.8016	4.3595
C7	3.4829	1.0890	1.0907	2.7932	2.7625	1.0889		2.5301	2.1604	1.5321	2.4881	2.8021	3.4400
C8	1.0890	3.4829	2.7932	1.0907	1.0889	2.7625	2.5301		2.1604	1.5321	2.4881	2.8021	3.4400
H9	2.4909	2.4909	3.0686	3.0686	2.5215	2.5215	2.1604	2.1604		1.0900	2.1037	3.0702	2.5184
C10	2.1773	2.1773	2.1730	2.1730	2.1658	2.1658	1.5321	1.5321	1.0900		1.5135	2.2123	2.4177
C11	2.7472	2.7472	2.7404	2.7404	3.4394	3.4394	2.4881	2.4881	2.1037	1.5135		1.1089	1.2089
H12	3.1519	3.1519	2.6010	2.6010	3.8016	3.8016	2.8021	2.8021	3.0702	2.2123	1.1089		2.0174
O13	3.4206	3.4206	3.8366	3.8366	4.3595	4.3595	3.4400	3.4400	2.5184	2.4177	1.2089	2.0174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.275	H1	C8	H5	108.285
H1	C8	C10	111.208	H2	C7	H3	108.275
H2	C7	H6	108.285	H2	C7	C10	111.208
H3	C7	H6	107.906	H3	C7	C10	110.760
H4	C8	H5	107.906	H4	C8	C10	110.760
H5	C8	C10	110.299	H6	C7	C10	110.299
C7	C10	C8	111.320	C7	C10	H9	109.809
C7	C10	C11	109.557	C8	C10	H9	109.809
C8	C10	C11	109.557	H9	C10	C11	106.678
C10	C11	H12	114.161	C10	C11	O13	124.891
H12	C11	O13	120.948

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

using model chemistry: MP3/6-31+G**

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 CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)