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	hartrees
Energy at 0K	-231.767624
Energy at 298.15K	-231.776170
HF Energy	-230.996082
Nuclear repulsion energy	175.728987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3019	21.97
2	A'	3222	3011	40.85
3	A'	3166	2958	6.05
4	A'	3125	2920	13.92
5	A'	2968	2773	104.13
6	A'	1794	1677	109.25
7	A'	1571	1468	13.78
8	A'	1565	1463	6.08
9	A'	1472	1376	2.28
10	A'	1453	1358	2.43
11	A'	1357	1268	0.66
12	A'	1226	1146	0.04
13	A'	1215	1135	9.87
14	A'	967	903	15.85
15	A'	874	817	18.39
16	A'	554	517	5.57
17	A'	359	335	6.91
18	A'	338	316	0.21
19	A'	247	231	0.98
20	A"	3230	3018	12.03
21	A"	3218	3007	3.30
22	A"	3124	2919	19.43
23	A"	1553	1451	2.08
24	A"	1549	1448	0.29
25	A"	1450	1355	2.61
26	A"	1390	1299	0.90
27	A"	1179	1101	0.40
28	A"	1022	955	0.42
29	A"	979	915	0.39
30	A"	959	896	0.98
31	A"	338	316	0.54
32	A"	225	210	0.04
33	A"	60	56	5.13

Atom	x (Å)	y (Å)	z (Å)
H1	-0.226	0.595	2.160
H2	-0.226	0.595	-2.160
H3	-1.692	0.114	-1.303
H4	-1.692	0.114	1.303
H5	-1.163	1.793	1.267
H6	-1.163	1.793	-1.267
C7	-0.817	0.761	-1.261
C8	-0.817	0.761	1.261
H9	0.906	1.089	0.000
C10	0.000	0.483	0.000
C11	0.440	-0.957	0.000
H12	-0.394	-1.687	0.000
O13	1.601	-1.337	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3205	3.7912	1.7651	1.7640	3.7497	3.4761	1.0882	2.4887	2.1749	2.7418	3.1468	3.4262
H2	4.3205		1.7651	3.7912	3.7497	1.7640	1.0882	3.4761	2.4887	2.1749	2.7418	3.1468	3.4262
H3	3.7912	1.7651		2.6057	3.1150	1.7607	1.0900	2.7859	3.0660	2.1674	2.7187	2.5743	3.8277
H4	1.7651	3.7912	2.6057		1.7607	3.1150	2.7859	1.0900	3.0660	2.1674	2.7187	2.5743	3.8277
H5	1.7640	3.7497	3.1150	1.7607		2.5341	2.7526	1.0882	2.5264	2.1621	3.4260	3.7827	4.3643
H6	3.7497	1.7640	1.7607	3.1150	2.5341		1.0882	2.7526	2.5264	2.1621	3.4260	3.7827	4.3643
C7	3.4761	1.0882	1.0900	2.7859	2.7526	1.0882		2.5226	2.1600	1.5281	2.4743	2.7867	3.4411
C8	1.0882	3.4761	2.7859	1.0900	1.0882	2.7526	2.5226		2.1600	1.5281	2.4743	2.7867	3.4411
H9	2.4887	2.4887	3.0660	3.0660	2.5264	2.5264	2.1600	2.1600		1.0902	2.0985	3.0660	2.5243
C10	2.1749	2.1749	2.1674	2.1674	2.1621	2.1621	1.5281	1.5281	1.0902		1.5056	2.2059	2.4244
C11	2.7418	2.7418	2.7187	2.7187	3.4260	3.4260	2.4743	2.4743	2.0985	1.5056		1.1089	1.2219
H12	3.1468	3.1468	2.5743	2.5743	3.7827	3.7827	2.7867	2.7867	3.0660	2.2059	1.1089		2.0258
O13	3.4262	3.4262	3.8277	3.8277	4.3643	4.3643	3.4411	3.4411	2.5243	2.4244	1.2219	2.0258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.257	H1	C8	H5	108.286
H1	C8	C10	111.354	H2	C7	H3	108.257
H2	C7	H6	108.286	H2	C7	C10	111.354
H3	C7	H6	107.861	H3	C7	C10	110.646
H4	C8	H5	107.861	H4	C8	C10	110.646
H5	C8	C10	110.325	H6	C7	C10	110.325
C7	C10	C8	111.261	C7	C10	H9	110.046
C7	C10	C11	109.293	C8	C10	H9	110.046
C8	C10	C11	109.293	H9	C10	C11	106.793
C10	C11	H12	114.211	C10	C11	O13	125.146
H12	C11	O13	120.643

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-)