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	hartrees
Energy at 0K	-231.373341
Energy at 298.15K	-231.381848
HF Energy	-230.875564
Nuclear repulsion energy	172.921664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3014	32.06
2	A'	3142	3006	53.69
3	A'	3078	2945	9.05
4	A'	3054	2923	17.93
5	A'	2959	2831	96.39
6	A'	1631	1561	65.14
7	A'	1579	1511	16.97
8	A'	1576	1508	3.52
9	A'	1488	1424	2.14
10	A'	1440	1378	1.03
11	A'	1371	1312	1.59
12	A'	1235	1182	0.12
13	A'	1225	1172	6.53
14	A'	950	909	19.04
15	A'	862	824	18.13
16	A'	547	523	5.23
17	A'	356	341	7.60
18	A'	343	328	0.56
19	A'	234	223	0.71
20	A"	3148	3012	14.42
21	A"	3136	3001	5.66
22	A"	3054	2922	23.80
23	A"	1566	1498	3.42
24	A"	1563	1495	0.17
25	A"	1469	1406	4.48
26	A"	1400	1340	1.29
27	A"	1162	1112	1.98
28	A"	1012	968	0.20
29	A"	982	939	0.53
30	A"	962	920	1.47
31	A"	336	321	0.68
32	A"	217	207	0.03
33	A"	61	58	6.20

Atom	x (Å)	y (Å)	z (Å)
H1	-0.219	0.608	2.186
H2	-0.219	0.608	-2.186
H3	-1.722	0.173	-1.330
H4	-1.722	0.173	1.330
H5	-1.123	1.849	1.281
H6	-1.123	1.849	-1.281
C7	-0.816	0.795	-1.282
C8	-0.816	0.795	1.282
H9	0.929	1.068	0.000
C10	0.000	0.477	0.000
C11	0.418	-0.984	0.000
H12	-0.416	-1.716	0.000
O13	1.612	-1.389	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3717	3.8483	1.7843	1.7820	3.7916	3.5239	1.0987	2.5112	2.2007	2.7781	3.1967	3.4809
H2	4.3717		1.7843	3.8483	3.7916	1.7820	1.0987	3.5239	2.5112	2.2007	2.7781	3.1967	3.4809
H3	3.8483	1.7843		2.6593	3.1602	1.7813	1.1006	2.8339	3.0981	2.1971	2.7726	2.6534	3.9144
H4	1.7843	3.8483	2.6593		1.7813	3.1602	2.8339	1.1006	3.0981	2.1971	2.7726	2.6534	3.9144
H5	1.7820	3.7916	3.1602	1.7813		2.5622	2.7888	1.0986	2.5418	2.1874	3.4700	3.8536	4.4274
H6	3.7916	1.7820	1.7813	3.1602	2.5622		1.0986	2.7888	2.5418	2.1874	3.4700	3.8536	4.4274
C7	3.5239	1.0987	1.1006	2.8339	2.7888	1.0986		2.5645	2.1821	1.5524	2.5156	2.8470	3.5074
C8	1.0987	3.5239	2.8339	1.1006	1.0986	2.7888	2.5645		2.1821	1.5524	2.5156	2.8470	3.5074
H9	2.5112	2.5112	3.0981	3.0981	2.5418	2.5418	2.1821	2.1821		1.1008	2.1139	3.0914	2.5494
C10	2.2007	2.2007	2.1971	2.1971	2.1874	2.1874	1.5524	1.5524	1.1008		1.5193	2.2319	2.4653
C11	2.7781	2.7781	2.7726	2.7726	3.4700	3.4700	2.5156	2.5156	2.1139	1.5193		1.1101	1.2604
H12	3.1967	3.1967	2.6534	2.6534	3.8536	3.8536	2.8470	2.8470	3.0914	2.2319	1.1101		2.0541
O13	3.4809	3.4809	3.9144	3.9144	4.4274	4.4274	3.5074	3.5074	2.5494	2.4653	1.2604	2.0541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.445	H1	C8	H5	108.380
H1	C8	C10	111.057	H2	C7	H3	108.445
H2	C7	H6	108.380	H2	C7	C10	111.057
H3	C7	H6	108.189	H3	C7	C10	110.663
H4	C8	H5	108.189	H4	C8	C10	110.663
H5	C8	C10	110.022	H6	C7	C10	110.022
C7	C10	C8	111.369	C7	C10	H9	109.482
C7	C10	C11	109.953	C8	C10	H9	109.482
C8	C10	C11	109.953	H9	C10	C11	106.477
C10	C11	H12	115.290	C10	C11	O13	124.717
H12	C11	O13	119.993

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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