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	hartrees
Energy at 0K	-231.388377
Energy at 298.15K	-231.396777
HF Energy	-230.908668
Nuclear repulsion energy	171.665241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3018	42.89
2	A'	3121	3013	79.69
3	A'	3080	2973	4.17
4	A'	3014	2910	25.34
5	A'	2955	2853	102.31
6	A'	1595	1540	88.41
7	A'	1547	1493	20.78
8	A'	1544	1490	3.78
9	A'	1461	1410	3.52
10	A'	1420	1370	1.47
11	A'	1355	1308	3.36
12	A'	1217	1175	1.11
13	A'	1211	1169	4.52
14	A'	937	905	18.54
15	A'	845	816	18.26
16	A'	531	513	4.47
17	A'	348	336	8.40
18	A'	333	321	0.43
19	A'	227	220	0.85
20	A"	3124	3016	17.39
21	A"	3113	3005	7.59
22	A"	3014	2909	34.47
23	A"	1533	1480	4.48
24	A"	1528	1475	0.36
25	A"	1444	1394	7.68
26	A"	1376	1329	0.72
27	A"	1146	1106	5.34
28	A"	994	960	0.35
29	A"	964	931	0.27
30	A"	949	916	2.10
31	A"	324	313	1.41
32	A"	192	185	0.01
33	A"	74	72	7.91

Atom	x (Å)	y (Å)	z (Å)
H1	-0.241	0.593	2.202
H2	-0.241	0.593	-2.202
H3	-1.743	0.149	-1.324
H4	-1.743	0.149	1.324
H5	-1.157	1.841	1.298
H6	-1.157	1.841	-1.298
C7	-0.837	0.784	-1.291
C8	-0.837	0.784	1.291
H9	0.917	1.107	0.000
C10	0.000	0.489	0.000
C11	0.439	-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		4.4031	3.8575	1.7952	1.7916	3.8268	3.5477	1.1048	2.5400	2.2172	2.7904	3.1993	3.5051
H2	4.4031		1.7952	3.8575	3.8268	1.7916	1.1048	3.5477	2.5400	2.2172	2.7904	3.1993	3.5051
H3	3.8575	1.7952		2.6477	3.1754	1.7910	1.1067	2.8389	3.1216	2.2149	2.7909	2.6603	3.9446
H4	1.7952	3.8575	2.6477		1.7910	3.1754	2.8389	1.1067	3.1216	2.2149	2.7909	2.6603	3.9446
H5	1.7916	3.8268	3.1754	1.7910		2.5970	2.8150	1.1048	2.5541	2.2029	3.4918	3.8692	4.4596
H6	3.8268	1.7916	1.7910	3.1754	2.5970		1.1048	2.8150	2.5541	2.2029	3.4918	3.8692	4.4596
C7	3.5477	1.1048	1.1067	2.8389	2.8150	1.1048		2.5814	2.2013	1.5663	2.5309	2.8540	3.5344
C8	1.1048	3.5477	2.8389	1.1067	1.1048	2.8150	2.5814		2.2013	1.5663	2.5309	2.8540	3.5344
H9	2.5400	2.5400	3.1216	3.1216	2.5541	2.5541	2.2013	2.2013		1.1059	2.1414	3.1188	2.5879
C10	2.2172	2.2172	2.2149	2.2149	2.2029	2.2029	1.5663	1.5663	1.1059		1.5332	2.2464	2.4869
C11	2.7904	2.7904	2.7909	2.7909	3.4918	3.4918	2.5309	2.5309	2.1414	1.5332		1.1159	1.2696
H12	3.1993	3.1993	2.6603	2.6603	3.8692	3.8692	2.8540	2.8540	3.1188	2.2464	1.1159		2.0685
O13	3.5051	3.5051	3.9446	3.9446	4.4596	4.4596	3.5344	3.5344	2.5879	2.4869	1.2696	2.0685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.536	H1	C8	H5	108.361
H1	C8	C10	111.036	H2	C7	H3	108.536
H2	C7	H6	108.361	H2	C7	C10	111.036
H3	C7	H6	108.161	H3	C7	C10	110.740
H4	C8	H5	108.161	H4	C8	C10	110.740
H5	C8	C10	109.922	H6	C7	C10	109.922
C7	C10	C8	110.985	C7	C10	H9	109.731
C7	C10	C11	109.480	C8	C10	H9	109.731
C8	C10	C11	109.480	H9	C10	C11	107.361
C10	C11	H12	115.079	C10	C11	O13	124.808
H12	C11	O13	120.113

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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