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	hartrees
Energy at 0K	-231.602427
Energy at 298.15K	-231.611057
HF Energy	-230.985227
Nuclear repulsion energy	176.123196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	2998	30.67
2	A'	3238	2991	51.02
3	A'	3197	2953	3.57
4	A'	3160	2919	16.27
5	A'	3044	2811	90.75
6	A'	1944	1795	176.49
7	A'	1605	1483	16.68
8	A'	1600	1478	6.24
9	A'	1521	1405	2.67
10	A'	1504	1389	4.62
11	A'	1403	1296	1.28
12	A'	1260	1164	0.01
13	A'	1253	1157	10.03
14	A'	988	913	14.32
15	A'	893	825	18.67
16	A'	571	528	7.97
17	A'	372	343	8.69
18	A'	347	321	0.19
19	A'	249	230	0.93
20	A"	3244	2997	12.77
21	A"	3231	2985	5.72
22	A"	3156	2915	21.80
23	A"	1588	1467	2.65
24	A"	1583	1463	0.42
25	A"	1501	1386	4.51
26	A"	1434	1324	0.47
27	A"	1216	1123	0.46
28	A"	1047	967	0.13
29	A"	1014	936	0.84
30	A"	984	909	0.94
31	A"	346	319	0.84
32	A"	226	209	0.03
33	A"	63	58	7.35

Atom	x (Å)	y (Å)	z (Å)
H1	-0.223	0.586	2.163
H2	-0.223	0.586	-2.163
H3	-1.698	0.125	-1.309
H4	-1.698	0.125	1.309
H5	-1.148	1.797	1.275
H6	-1.148	1.797	-1.275
C7	-0.813	0.761	-1.264
C8	-0.813	0.761	1.264
H9	0.906	1.084	0.000
C10	0.000	0.479	0.000
C11	0.444	-0.961	0.000
H12	-0.380	-1.699	0.000
O13	1.588	-1.330	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3255	3.8005	1.7653	1.7628	3.7605	3.4815	1.0890	2.4898	2.1769	2.7418	3.1504	3.4104
H2	4.3255		1.7653	3.8005	3.7605	1.7628	1.0890	3.4815	2.4898	2.1769	2.7418	3.1504	3.4104
H3	3.8005	1.7653		2.6188	3.1271	1.7603	1.0907	2.7946	3.0680	2.1731	2.7350	2.6035	3.8249
H4	1.7653	3.8005	2.6188		1.7603	3.1271	2.7946	1.0907	3.0680	2.1731	2.7350	2.6035	3.8249
H5	1.7628	3.7605	3.1271	1.7603		2.5508	2.7630	1.0888	2.5201	2.1637	3.4303	3.7995	4.3462
H6	3.7605	1.7628	1.7603	3.1271	2.5508		1.0888	2.7630	2.5201	2.1637	3.4303	3.7995	4.3462
C7	3.4815	1.0890	1.0907	2.7946	2.7630	1.0888		2.5280	2.1577	1.5291	2.4784	2.7993	3.4256
C8	1.0890	3.4815	2.7946	1.0907	1.0888	2.7630	2.5280		2.1577	1.5291	2.4784	2.7993	3.4256
H9	2.4898	2.4898	3.0680	3.0680	2.5201	2.5201	2.1577	2.1577		1.0893	2.0972	3.0658	2.5089
C10	2.1769	2.1769	2.1731	2.1731	2.1637	2.1637	1.5291	1.5291	1.0893		1.5069	2.2106	2.4071
C11	2.7418	2.7418	2.7350	2.7350	3.4303	3.4303	2.4784	2.4784	2.0972	1.5069		1.1055	1.2026
H12	3.1504	3.1504	2.6035	2.6035	3.7995	3.7995	2.7993	2.7993	3.0658	2.2106	1.1055		2.0025
O13	3.4104	3.4104	3.8249	3.8249	4.3462	4.3462	3.4256	3.4256	2.5089	2.4071	1.2026	2.0025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.161	H1	C8	H5	108.083
H1	C8	C10	111.390	H2	C7	H3	108.161
H2	C7	H6	108.083	H2	C7	C10	111.390
H3	C7	H6	107.738	H3	C7	C10	110.989
H4	C8	H5	107.738	H4	C8	C10	110.989
H5	C8	C10	110.348	H6	C7	C10	110.348
C7	C10	C8	111.510	C7	C10	H9	109.841
C7	C10	C11	109.437	C8	C10	H9	109.841
C8	C10	C11	109.437	H9	C10	C11	106.650
C10	C11	H12	114.731	C10	C11	O13	124.966
H12	C11	O13	120.303

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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