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	hartrees
Energy at 0K	-231.701956
Energy at 298.15K	-231.710492
HF Energy	-230.983002
Nuclear repulsion energy	175.464518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3015	20.22
2	A'	3191	3007	38.20
3	A'	3136	2954	5.69
4	A'	3101	2922	12.87
5	A'	2948	2778	101.96
6	A'	1791	1687	110.54
7	A'	1573	1482	17.57
8	A'	1568	1477	7.09
9	A'	1477	1392	3.76
10	A'	1451	1368	1.99
11	A'	1359	1280	0.52
12	A'	1228	1157	0.09
13	A'	1217	1147	8.26
14	A'	967	911	17.72
15	A'	876	825	19.98
16	A'	555	523	5.80
17	A'	362	341	6.93
18	A'	340	320	0.27
19	A'	246	232	0.88
20	A"	3199	3014	11.33
21	A"	3188	3003	2.91
22	A"	3100	2921	17.80
23	A"	1556	1466	2.69
24	A"	1551	1461	0.60
25	A"	1456	1372	4.89
26	A"	1393	1312	0.53
27	A"	1178	1109	0.51
28	A"	1022	963	0.54
29	A"	980	923	0.57
30	A"	961	905	1.34
31	A"	340	320	0.67
32	A"	226	213	0.04
33	A"	59	56	5.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.223	0.594	2.166
H2	-0.223	0.594	-2.166
H3	-1.697	0.112	-1.306
H4	-1.697	0.112	1.306
H5	-1.165	1.798	1.270
H6	-1.165	1.798	-1.270
C7	-0.817	0.761	-1.263
C8	-0.817	0.761	1.263
H9	0.910	1.092	0.000
C10	0.000	0.484	0.000
C11	0.440	-0.957	0.000
H12	-0.395	-1.693	0.000
O13	1.602	-1.337	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3320	3.8028	1.7733	1.7716	3.7608	3.4841	1.0934	2.4949	2.1803	2.7450	3.1544	3.4280
H2	4.3320		1.7733	3.8028	3.7608	1.7716	1.0934	3.4841	2.4949	2.1803	2.7450	3.1544	3.4280
H3	3.8028	1.7733		2.6124	3.1247	1.7685	1.0950	2.7925	3.0768	2.1738	2.7232	2.5807	3.8329
H4	1.7733	3.8028	2.6124		1.7685	3.1247	2.7925	1.0950	3.0768	2.1738	2.7232	2.5807	3.8329
H5	1.7716	3.7608	3.1247	1.7685		2.5404	2.7591	1.0934	2.5333	2.1673	3.4316	3.7937	4.3699
H6	3.7608	1.7716	1.7685	3.1247	2.5404		1.0934	2.7591	2.5333	2.1673	3.4316	3.7937	4.3699
C7	3.4841	1.0934	1.0950	2.7925	2.7591	1.0934		2.5261	2.1651	1.5295	2.4751	2.7923	3.4422
C8	1.0934	3.4841	2.7925	1.0950	1.0934	2.7591	2.5261		2.1651	1.5295	2.4751	2.7923	3.4422
H9	2.4949	2.4949	3.0768	3.0768	2.5333	2.5333	2.1651	2.1651		1.0949	2.1019	3.0757	2.5257
C10	2.1803	2.1803	2.1738	2.1738	2.1673	2.1673	1.5295	1.5295	1.0949		1.5060	2.2122	2.4252
C11	2.7450	2.7450	2.7232	2.7232	3.4316	3.4316	2.4751	2.4751	2.1019	1.5060		1.1133	1.2226
H12	3.1544	3.1544	2.5807	2.5807	3.7937	3.7937	2.7923	2.7923	3.0757	2.2122	1.1133		2.0283
O13	3.4280	3.4280	3.8329	3.8329	4.3699	4.3699	3.4422	3.4422	2.5257	2.4252	1.2226	2.0283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.248	H1	C8	H5	108.214
H1	C8	C10	111.363	H2	C7	H3	108.248
H2	C7	H6	108.214	H2	C7	C10	111.363
H3	C7	H6	107.822	H3	C7	C10	110.751
H4	C8	H5	107.822	H4	C8	C10	110.751
H5	C8	C10	110.327	H6	C7	C10	110.327
C7	C10	C8	111.336	C7	C10	H9	110.068
C7	C10	C11	109.244	C8	C10	H9	110.068
C8	C10	C11	109.244	H9	C10	C11	106.765
C10	C11	H12	114.424	C10	C11	O13	125.124
H12	C11	O13	120.453

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

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

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