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	hartrees
Energy at 0K	-231.680064
Energy at 298.15K	-231.688593
HF Energy	-230.982851
Nuclear repulsion energy	175.299082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3016	20.37
2	A'	3190	3008	38.73
3	A'	3134	2956	5.77
4	A'	3100	2924	13.01
5	A'	2948	2780	101.94
6	A'	1786	1684	109.80
7	A'	1573	1483	17.31
8	A'	1567	1478	6.91
9	A'	1476	1392	3.58
10	A'	1450	1368	2.01
11	A'	1357	1280	0.56
12	A'	1226	1157	0.09
13	A'	1216	1146	8.39
14	A'	965	910	17.55
15	A'	875	825	19.87
16	A'	554	523	5.79
17	A'	361	341	6.97
18	A'	339	320	0.25
19	A'	245	231	0.87
20	A"	3198	3016	11.57
21	A"	3186	3005	2.84
22	A"	3099	2923	17.89
23	A"	1555	1466	2.70
24	A"	1551	1462	0.55
25	A"	1454	1371	4.69
26	A"	1392	1313	0.58
27	A"	1176	1109	0.53
28	A"	1021	963	0.55
29	A"	978	922	0.55
30	A"	959	904	1.30
31	A"	338	319	0.66
32	A"	225	212	0.04
33	A"	60	57	5.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.304	0.558	2.165
H2	0.304	0.558	-2.165
H3	-1.029	1.353	-1.306
H4	-1.029	1.353	1.306
H5	0.593	2.060	1.268
H6	0.593	2.060	-1.268
C7	0.039	1.116	-1.263
C8	0.039	1.116	1.263
H9	1.424	0.031	0.000
C10	0.367	0.318	0.000
C11	-0.434	-0.962	0.000
H12	-1.539	-0.806	0.000
O13	0.039	-2.087	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3293	3.8022	1.7744	1.7731	3.7576	3.4826	1.0937	2.4932	2.1788	2.7458	3.1530	3.4280
H2	4.3293		1.7744	3.8022	3.7576	1.7731	1.0937	3.4826	2.4932	2.1788	2.7458	3.1530	3.4280
H3	3.8022	1.7744		2.6121	3.1233	1.7700	1.0953	2.7921	3.0775	2.1741	2.7236	2.5742	3.8319
H4	1.7744	3.8022	2.6121		1.7700	3.1233	2.7921	1.0953	3.0775	2.1741	2.7236	2.5742	3.8319
H5	1.7731	3.7576	3.1233	1.7700		2.5353	2.7565	1.0937	2.5323	2.1662	3.4338	3.7898	4.3716
H6	3.7576	1.7731	1.7700	3.1233	2.5353		1.0937	2.7565	2.5323	2.1662	3.4338	3.7898	4.3716
C7	3.4826	1.0937	1.0953	2.7921	2.7565	1.0937		2.5253	2.1655	1.5296	2.4774	2.7892	3.4436
C8	1.0937	3.4826	2.7921	1.0953	1.0937	2.7565	2.5253		2.1655	1.5296	2.4774	2.7892	3.4436
H9	2.4932	2.4932	3.0775	3.0775	2.5323	2.5323	2.1655	2.1655		1.0952	2.1065	3.0782	2.5305
C10	2.1788	2.1788	2.1741	2.1741	2.1662	2.1662	1.5296	1.5296	1.0952		1.5094	2.2119	2.4271
C11	2.7458	2.7458	2.7236	2.7236	3.4338	3.4338	2.4774	2.4774	2.1065	1.5094		1.1151	1.2211
H12	3.1530	3.1530	2.5742	2.5742	3.7898	3.7898	2.7892	2.7892	3.0782	2.2119	1.1151		2.0324
O13	3.4280	3.4280	3.8319	3.8319	4.3716	4.3716	3.4436	3.4436	2.5305	2.4271	1.2211	2.0324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.310	H1	C8	H5	108.309
H1	C8	C10	111.224	H2	C7	H3	108.310
H2	C7	H6	108.309	H2	C7	C10	111.224
H3	C7	H6	107.913	H3	C7	C10	110.755
H4	C8	H5	107.913	H4	C8	C10	110.755
H5	C8	C10	110.225	H6	C7	C10	110.225
C7	C10	C8	111.273	C7	C10	H9	110.082
C7	C10	C11	109.210	C8	C10	H9	110.082
C8	C10	C11	109.210	H9	C10	C11	106.873
C10	C11	H12	114.028	C10	C11	O13	125.134
H12	C11	O13	120.838

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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