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	hartrees
Energy at 0K	-232.208009
Energy at 298.15K	-232.216327
Nuclear repulsion energy	174.627381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3015	27.39
2	A'	3038	3006	61.96
3	A'	2996	2965	6.93
4	A'	2967	2936	20.18
5	A'	2730	2702	146.04
6	A'	1767	1749	195.59
7	A'	1481	1466	20.10
8	A'	1473	1457	11.46
9	A'	1387	1373	2.26
10	A'	1371	1356	4.14
11	A'	1271	1258	0.72
12	A'	1149	1137	0.94
13	A'	1145	1133	6.85
14	A'	899	890	20.47
15	A'	825	817	27.25
16	A'	532	527	4.79
17	A'	342	339	5.98
18	A'	323	320	0.24
19	A'	227	225	0.83
20	A"	3046	3014	20.96
21	A"	3032	3000	2.45
22	A"	2964	2933	26.76
23	A"	1458	1443	2.21
24	A"	1455	1440	1.72
25	A"	1359	1345	6.10
26	A"	1306	1292	1.03
27	A"	1104	1092	0.62
28	A"	965	955	0.28
29	A"	925	916	0.44
30	A"	907	898	1.66
31	A"	320	317	0.46
32	A"	206	204	0.09
33	A"	65	64	4.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.314	0.568	2.183
H2	0.314	0.568	-2.183
H3	-1.039	1.352	-1.328
H4	-1.039	1.352	1.328
H5	0.583	2.077	1.277
H6	0.583	2.077	-1.277
C7	0.038	1.120	-1.271
C8	0.038	1.120	1.271
H9	1.434	0.036	0.000
C10	0.369	0.320	0.000
C11	-0.428	-0.973	0.000
H12	-1.546	-0.817	0.000
O13	0.038	-2.093	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3653	3.8436	1.7820	1.7801	3.7835	3.5087	1.1007	2.5105	2.1974	2.7730	3.1847	3.4529
H2	4.3653		1.7820	3.8436	3.7835	1.7801	1.1007	3.5087	2.5105	2.1974	2.7730	3.1847	3.4529
H3	3.8436	1.7820		2.6567	3.1529	1.7770	1.1029	2.8234	3.1008	2.1937	2.7469	2.5935	3.8462
H4	1.7820	3.8436	2.6567		1.7770	3.1529	2.8234	1.1029	3.1008	2.1937	2.7469	2.5935	3.8462
H5	1.7801	3.7835	3.1529	1.7770		2.5533	2.7757	1.1012	2.5536	2.1820	3.4571	3.8123	4.3948
H6	3.7835	1.7801	1.7770	3.1529	2.5533		1.1012	2.7757	2.5536	2.1820	3.4571	3.8123	4.3948
C7	3.5087	1.1007	1.1029	2.8234	2.7757	1.1012		2.5426	2.1777	1.5381	2.4927	2.8063	3.4554
C8	1.1007	3.5087	2.8234	1.1029	1.1012	2.7757	2.5426		2.1777	1.5381	2.4927	2.8063	3.4554
H9	2.5105	2.5105	3.1008	3.1008	2.5536	2.5536	2.1777	2.1777		1.1026	2.1177	3.0998	2.5461
C10	2.1974	2.1974	2.1937	2.1937	2.1820	2.1820	1.5381	1.5381	1.1026		1.5189	2.2270	2.4358
C11	2.7730	2.7730	2.7469	2.7469	3.4571	3.4571	2.4927	2.4927	2.1177	1.5189		1.1292	1.2127
H12	3.1847	3.1847	2.5935	2.5935	3.8123	3.8123	2.8063	2.8063	3.0998	2.2270	1.1292		2.0338
O13	3.4529	3.4529	3.8462	3.8462	4.3948	4.3948	3.4554	3.4554	2.5461	2.4358	1.2127	2.0338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	107.934	H1	C8	H5	107.893
H1	C8	C10	111.690	H2	C7	H3	107.934
H2	C7	H6	107.893	H2	C7	C10	111.690
H3	C7	H6	107.455	H3	C7	C10	111.259
H4	C8	H5	107.455	H4	C8	C10	111.259
H5	C8	C10	110.440	H6	C7	C10	110.440
C7	C10	C8	111.490	C7	C10	H9	110.015
C7	C10	C11	109.254	C8	C10	H9	110.015
C8	C10	C11	109.254	H9	C10	C11	106.687
C10	C11	H12	113.678	C10	C11	O13	125.811
H12	C11	O13	120.511

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

using model chemistry: PBEPBE/6-311G*

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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Number	Element	Mulliken
1	H	0.233
2	H	0.233
3	H	0.217
4	H	0.217
5	H	0.228
6	H	0.228
7	C	-0.639
8	C	-0.639
9	H	0.224
10	C	-0.318
11	C	0.131
12	H	0.134
13	O	-0.246

	x	y	z	Total
	-0.366	2.620	0.000	2.645
CHELPG
AIM
ESP

	x	y	z
x	7.019	-0.101	0.000
y	-0.101	8.294	0.000
z	0.000	0.000	6.895

<r²>	136.073
(<r²>)^1/2	11.665

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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