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	hartrees
Energy at 0K	-42.955443
Energy at 298.15K	-42.963883
HF Energy	-42.294602
Nuclear repulsion energy	97.523912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3023	32.13
2	A'	3179	3018	72.94
3	A'	3147	2987	3.65
4	A'	3077	2922	21.01
5	A'	2965	2815	113.81
6	A'	1761	1672	143.53
7	A'	1536	1458	21.07
8	A'	1532	1455	6.40
9	A'	1450	1377	4.34
10	A'	1424	1352	1.39
11	A'	1335	1267	1.27
12	A'	1216	1154	2.10
13	A'	1200	1140	5.36
14	A'	961	912	18.00
15	A'	863	819	19.03
16	A'	541	514	5.62
17	A'	349	331	7.41
18	A'	331	314	0.28
19	A'	239	227	0.94
20	A"	3182	3021	15.89
21	A"	3174	3014	3.46
22	A"	3077	2921	30.81
23	A"	1520	1443	2.68
24	A"	1513	1437	0.78
25	A"	1434	1361	4.97
26	A"	1368	1299	0.42
27	A"	1167	1108	2.41
28	A"	1008	957	1.60
29	A"	963	914	0.05
30	A"	947	899	2.41
31	A"	329	312	1.04
32	A"	216	205	0.01
33	A"	62	59	6.83

Atom	x (Å)	y (Å)	z (Å)
H1	-0.240	0.584	2.189
H2	-0.240	0.584	-2.189
H3	-1.725	0.104	-1.307
H4	-1.725	0.104	1.307
H5	-1.185	1.808	1.287
H6	-1.185	1.808	-1.287
C7	-0.835	0.760	-1.276
C8	-0.835	0.760	1.276
H9	0.910	1.118	0.000
C10	0.000	0.494	0.000
C11	0.454	-0.961	0.000
H12	-0.377	-1.713	0.000
O13	1.633	-1.339	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3774	3.8281	1.7929	1.7902	3.8043	3.5196	1.1044	2.5295	2.2036	2.7674	3.1759	3.4637
H2	4.3774		1.7929	3.8281	3.8043	1.7902	1.1044	3.5196	2.5295	2.2036	2.7674	3.1759	3.4637
H3	3.8281	1.7929		2.6134	3.1501	1.7877	1.1059	2.8090	3.1114	2.1989	2.7550	2.6125	3.8818
H4	1.7929	3.8281	2.6134		1.7877	3.1501	2.8090	1.1059	3.1114	2.1989	2.7550	2.6125	3.8818
H5	1.7902	3.8043	3.1501	1.7877		2.5742	2.7906	1.1045	2.5539	2.1881	3.4656	3.8351	4.4164
H6	3.8043	1.7902	1.7877	3.1501	2.5742		1.1045	2.7906	2.5539	2.1881	3.4656	3.8351	4.4164
C7	3.5196	1.1044	1.1059	2.8090	2.7906	1.1045		2.5512	2.1915	1.5480	2.5006	2.8205	3.4828
C8	1.1044	3.5196	2.8090	1.1059	1.1045	2.7906	2.5512		2.1915	1.5480	2.5006	2.8205	3.4828
H9	2.5295	2.5295	3.1114	3.1114	2.5539	2.5539	2.1915	2.1915		1.1038	2.1286	3.1106	2.5617
C10	2.2036	2.2036	2.1989	2.1989	2.1881	2.1881	1.5480	1.5480	1.1038		1.5240	2.2392	2.4552
C11	2.7674	2.7674	2.7550	2.7550	3.4656	3.4656	2.5006	2.5006	2.1286	1.5240		1.1216	1.2383
H12	3.1759	3.1759	2.6125	2.6125	3.8351	3.8351	2.8205	2.8205	3.1106	2.2392	1.1216		2.0453
O13	3.4637	3.4637	3.8818	3.8818	4.4164	4.4164	3.4828	3.4828	2.5617	2.4552	1.2383	2.0453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.413	H1	C8	H5	108.280
H1	C8	C10	111.262	H2	C7	H3	108.413
H2	C7	H6	108.280	H2	C7	C10	111.262
H3	C7	H6	107.946	H3	C7	C10	110.800
H4	C8	H5	107.946	H4	C8	C10	110.800
H5	C8	C10	110.038	H6	C7	C10	110.038
C7	C10	C8	110.987	C7	C10	H9	110.347
C7	C10	C11	108.974	C8	C10	H9	110.347
C8	C10	C11	108.974	H9	C10	C11	107.112
C10	C11	H12	114.793	C10	C11	O13	125.132
H12	C11	O13	120.076

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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