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	hartrees
Energy at 0K	-231.757628
Energy at 298.15K
HF Energy	-231.001316
Nuclear repulsion energy	175.408212

Atom	x (Å)	y (Å)	z (Å)
H1	0.294	0.558	2.163
H2	0.294	0.558	-2.163
H3	-1.024	1.366	-1.301
H4	-1.024	1.366	1.301
H5	0.602	2.052	1.270
H6	0.602	2.052	-1.270
C7	0.039	1.118	-1.263
C8	0.039	1.118	1.263
H9	1.420	0.035	0.000
C10	0.365	0.318	0.000
C11	-0.434	-0.964	0.000
H12	-1.535	-0.812	0.000
O13	0.039	-2.089	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3261	3.7936	1.7699	1.7676	3.7564	3.4806	1.0906	2.4939	2.1775	2.7435	3.1470	3.4278
H2	4.3261		1.7699	3.7936	3.7564	1.7676	1.0906	3.4806	2.4939	2.1775	2.7435	3.1470	3.4278
H3	3.7936	1.7699		2.6025	3.1184	1.7650	1.0922	2.7866	3.0718	2.1727	2.7332	2.5880	3.8416
H4	1.7699	3.7936	2.6025		1.7650	3.1184	2.7866	1.0922	3.0718	2.1727	2.7332	2.5880	3.8416
H5	1.7676	3.7564	3.1184	1.7650		2.5395	2.7572	1.0904	2.5194	2.1622	3.4327	3.7925	4.3675
H6	3.7564	1.7676	1.7650	3.1184	2.5395		1.0904	2.7572	2.5194	2.1622	3.4327	3.7925	4.3675
C7	3.4806	1.0906	1.0922	2.7866	2.7572	1.0904		2.5254	2.1618	1.5300	2.4809	2.7927	3.4465
C8	1.0906	3.4806	2.7866	1.0922	1.0904	2.7572	2.5254		2.1618	1.5300	2.4809	2.7927	3.4465
H9	2.4939	2.4939	3.0718	3.0718	2.5194	2.5194	2.1618	2.1618		1.0921	2.1066	3.0748	2.5338
C10	2.1775	2.1775	2.1727	2.1727	2.1622	2.1622	1.5300	1.5300	1.0921		1.5109	2.2111	2.4287
C11	2.7435	2.7435	2.7332	2.7332	3.4327	3.4327	2.4809	2.4809	2.1066	1.5109		1.1119	1.2200
H12	3.1470	3.1470	2.5880	2.5880	3.7925	3.7925	2.7927	2.7927	3.0748	2.2111	1.1119		2.0273
O13	3.4278	3.4278	3.8416	3.8416	4.3675	4.3675	3.4465	3.4465	2.5338	2.4287	1.2200	2.0273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.359	H1	C8	H5	108.280
H1	C8	C10	111.281	H2	C7	H3	108.359
H2	C7	H6	108.280	H2	C7	C10	111.281
H3	C7	H6	107.936	H3	C7	C10	110.803
H4	C8	H5	107.936	H4	C8	C10	110.803
H5	C8	C10	110.076	H6	C7	C10	110.076
C7	C10	C8	111.233	C7	C10	H9	109.941
C7	C10	C11	109.336	C8	C10	H9	109.941
C8	C10	C11	109.336	H9	C10	C11	106.953
C10	C11	H12	114.061	C10	C11	O13	125.238
H12	C11	O13	120.701

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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