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	hartrees
Energy at 0K	-231.383905
Energy at 298.15K	-231.392304
HF Energy	-230.907809
Nuclear repulsion energy	171.635686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3012	43.44
2	A'	3122	3007	81.50
3	A'	3082	2969	4.12
4	A'	3015	2904	25.68
5	A'	2958	2848	103.10
6	A'	1595	1536	87.92
7	A'	1546	1489	20.81
8	A'	1544	1487	3.72
9	A'	1461	1407	3.52
10	A'	1420	1368	1.43
11	A'	1356	1306	3.36
12	A'	1217	1173	1.18
13	A'	1211	1166	4.50
14	A'	938	903	18.61
15	A'	845	814	18.09
16	A'	531	512	4.48
17	A'	348	335	8.44
18	A'	333	321	0.43
19	A'	228	219	0.85
20	A"	3125	3010	17.84
21	A"	3114	2999	7.56
22	A"	3015	2904	34.85
23	A"	1533	1477	4.43
24	A"	1528	1472	0.37
25	A"	1444	1391	7.65
26	A"	1377	1326	0.72
27	A"	1146	1104	5.31
28	A"	994	958	0.34
29	A"	965	929	0.28
30	A"	949	914	2.11
31	A"	324	312	1.42
32	A"	192	185	0.01
33	A"	75	72	7.94

Atom	x (Å)	y (Å)	z (Å)
H1	-0.241	0.594	2.202
H2	-0.241	0.594	-2.202
H3	-1.743	0.148	-1.325
H4	-1.743	0.148	1.325
H5	-1.158	1.841	1.299
H6	-1.158	1.841	-1.299
C7	-0.837	0.784	-1.291
C8	-0.837	0.784	1.291
H9	0.916	1.108	0.000
C10	0.000	0.489	0.000
C11	0.440	-0.980	0.000
H12	-0.393	-1.723	0.000
O13	1.646	-1.376	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.4041	3.8589	1.7953	1.7917	3.8274	3.5487	1.1048	2.5403	2.2177	2.7912	3.2000	3.5060
H2	4.4041		1.7953	3.8589	3.8274	1.7917	1.1048	3.5487	2.5403	2.2177	2.7912	3.2000	3.5060
H3	3.8589	1.7953		2.6493	3.1763	1.7910	1.1068	2.8401	3.1220	2.2155	2.7914	2.6604	3.9450
H4	1.7953	3.8589	2.6493		1.7910	3.1763	2.8401	1.1068	3.1220	2.2155	2.7914	2.6604	3.9450
H5	1.7917	3.8274	3.1763	1.7910		2.5974	2.8156	1.1049	2.5546	2.2035	3.4923	3.8692	4.4604
H6	3.8274	1.7917	1.7910	3.1763	2.5974		1.1049	2.8156	2.5546	2.2035	3.4923	3.8692	4.4604
C7	3.5487	1.1048	1.1068	2.8401	2.8156	1.1049		2.5822	2.2016	1.5668	2.5314	2.8541	3.5351
C8	1.1048	3.5487	2.8401	1.1068	1.1049	2.8156	2.5822		2.2016	1.5668	2.5314	2.8541	3.5351
H9	2.5403	2.5403	3.1220	3.1220	2.5546	2.5546	2.2016	2.2016		1.1059	2.1418	3.1189	2.5887
C10	2.2177	2.2177	2.2155	2.2155	2.2035	2.2035	1.5668	1.5668	1.1059		1.5333	2.2462	2.4872
C11	2.7912	2.7912	2.7914	2.7914	3.4923	3.4923	2.5314	2.5314	2.1418	1.5333		1.1158	1.2697
H12	3.2000	3.2000	2.6604	2.6604	3.8692	3.8692	2.8541	2.8541	3.1189	2.2462	1.1158		2.0686
O13	3.5060	3.5060	3.9450	3.9450	4.4604	4.4604	3.5351	3.5351	2.5887	2.4872	1.2697	2.0686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.533	H1	C8	H5	108.357
H1	C8	C10	111.040	H2	C7	H3	108.533
H2	C7	H6	108.357	H2	C7	C10	111.040
H3	C7	H6	108.154	H3	C7	C10	110.746
H4	C8	H5	108.154	H4	C8	C10	110.746
H5	C8	C10	109.924	H6	C7	C10	109.924
C7	C10	C8	110.987	C7	C10	H9	109.718
C7	C10	C11	109.481	C8	C10	H9	109.718
C8	C10	C11	109.481	H9	C10	C11	107.383
C10	C11	H12	115.061	C10	C11	O13	124.818
H12	C11	O13	120.121

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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