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	hartrees
Energy at 0K	-231.781492
Energy at 298.15K	-231.790016
HF Energy	-231.001482
Nuclear repulsion energy	175.600491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3023	23.20
2	A'	3210	3015	43.38
3	A'	3156	2964	5.18
4	A'	3113	2924	18.19
5	A'	2977	2796	93.15
6	A'	1762	1654	146.59
7	A'	1555	1461	18.17
8	A'	1549	1455	7.44
9	A'	1463	1374	3.45
10	A'	1438	1351	1.20
11	A'	1351	1269	0.99
12	A'	1218	1144	0.25
13	A'	1211	1138	10.41
14	A'	963	905	15.92
15	A'	871	818	15.44
16	A'	551	518	5.09
17	A'	358	336	8.08
18	A'	338	318	0.13
19	A'	242	227	1.02
20	A"	3219	3023	12.35
21	A"	3206	3011	3.39
22	A"	3112	2923	24.65
23	A"	1537	1443	2.38
24	A"	1532	1439	1.25
25	A"	1440	1352	4.23
26	A"	1377	1294	0.67
27	A"	1169	1098	1.34
28	A"	1017	955	0.76
29	A"	975	915	0.03
30	A"	953	895	1.23
31	A"	337	317	0.89
32	A"	216	203	0.02
33	A"	63	59	7.18

Atom	x (Å)	y (Å)	z (Å)
H1	-0.229	0.595	2.162
H2	-0.229	0.595	-2.162
H3	-1.696	0.112	-1.303
H4	-1.696	0.112	1.303
H5	-1.165	1.792	1.264
H6	-1.165	1.792	-1.264
C7	-0.819	0.759	-1.262
C8	-0.819	0.759	1.262
H9	0.904	1.094	0.000
C10	0.000	0.483	0.000
C11	0.440	-0.954	0.000
H12	-0.384	-1.694	0.000
O13	1.605	-1.336	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3249	3.7940	1.7673	1.7653	3.7487	3.4788	1.0890	2.4915	2.1774	2.7429	3.1529	3.4303
H2	4.3249		1.7673	3.7940	3.7487	1.7653	1.0890	3.4788	2.4915	2.1774	2.7429	3.1529	3.4303
H3	3.7940	1.7673		2.6061	3.1138	1.7623	1.0909	2.7871	3.0690	2.1705	2.7196	2.5844	3.8327
H4	1.7673	3.7940	2.6061		1.7623	3.1138	2.7871	1.0909	3.0690	2.1705	2.7196	2.5844	3.8327
H5	1.7653	3.7487	3.1138	1.7623		2.5286	2.7511	1.0891	2.5228	2.1607	3.4231	3.7897	4.3654
H6	3.7487	1.7653	1.7623	3.1138	2.5286		1.0891	2.7511	2.5228	2.1607	3.4231	3.7897	4.3654
C7	3.4788	1.0890	1.0909	2.7871	2.7511	1.0891		2.5240	2.1613	1.5295	2.4728	2.7933	3.4436
C8	1.0890	3.4788	2.7871	1.0909	1.0891	2.7511	2.5240		2.1613	1.5295	2.4728	2.7933	3.4436
H9	2.4915	2.4915	3.0690	3.0690	2.5228	2.5228	2.1613	2.1613		1.0908	2.1004	3.0717	2.5294
C10	2.1774	2.1774	2.1705	2.1705	2.1607	2.1607	1.5295	1.5295	1.0908		1.5035	2.2113	2.4261
C11	2.7429	2.7429	2.7196	2.7196	3.4231	3.4231	2.4728	2.4728	2.1004	1.5035		1.1080	1.2260
H12	3.1529	3.1529	2.5844	2.5844	3.7897	3.7897	2.7933	2.7933	3.0717	2.2113	1.1080		2.0218
O13	3.4303	3.4303	3.8327	3.8327	4.3654	4.3654	3.4436	3.4436	2.5294	2.4261	1.2260	2.0218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.337	H1	C8	H5	108.292
H1	C8	C10	111.405	H2	C7	H3	108.337
H2	C7	H6	108.292	H2	C7	C10	111.405
H3	C7	H6	107.885	H3	C7	C10	110.740
H4	C8	H5	107.885	H4	C8	C10	110.740
H5	C8	C10	110.073	H6	C7	C10	110.073
C7	C10	C8	111.204	C7	C10	H9	110.015
C7	C10	C11	109.232	C8	C10	H9	110.015
C8	C10	C11	109.232	H9	C10	C11	107.044
C10	C11	H12	114.878	C10	C11	O13	125.152
H12	C11	O13	119.970

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

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

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/6-31+G**

States and conformations

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