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	hartrees
Energy at 0K	-231.854104
Energy at 298.15K	-231.862620
HF Energy	-231.063655
Nuclear repulsion energy	175.857169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3010	24.30
2	A'	3167	3002	44.56
3	A'	3126	2963	3.75
4	A'	3077	2916	16.00
5	A'	2930	2777	98.84
6	A'	1763	1671	137.09
7	A'	1532	1452	16.74
8	A'	1528	1449	6.29
9	A'	1451	1375	1.26
10	A'	1439	1364	3.01
11	A'	1342	1272	0.55
12	A'	1209	1146	0.61
13	A'	1205	1142	10.11
14	A'	951	901	14.60
15	A'	866	821	17.35
16	A'	556	527	4.57
17	A'	358	339	7.02
18	A'	334	316	0.16
19	A'	246	234	0.91
20	A"	3175	3009	11.95
21	A"	3162	2997	4.80
22	A"	3075	2915	21.15
23	A"	1513	1435	2.52
24	A"	1505	1427	0.28
25	A"	1421	1347	3.54
26	A"	1363	1292	0.74
27	A"	1160	1099	1.33
28	A"	1008	955	0.45
29	A"	969	919	0.11
30	A"	948	898	0.77
31	A"	332	315	0.48
32	A"	203	192	0.01
33	A"	67	63	6.16

Atom	x (Å)	y (Å)	z (Å)
H1	0.273	0.555	2.164
H2	0.273	0.555	-2.164
H3	-1.016	1.395	-1.290
H4	-1.016	1.395	1.290
H5	0.631	2.039	1.267
H6	0.631	2.039	-1.267
C7	0.042	1.123	-1.263
C8	0.042	1.123	1.263
H9	1.412	0.033	0.000
C10	0.355	0.301	0.000
C11	-0.439	-0.957	0.000
H12	-1.523	-0.853	0.000
O13	0.042	-2.088	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3284	3.7809	1.7697	1.7706	3.7559	3.4817	1.0902	2.5009	2.1806	2.7345	3.1453	3.4240
H2	4.3284		1.7697	3.7809	3.7559	1.7706	1.0902	3.4817	2.5009	2.1806	2.7345	3.1453	3.4240
H3	3.7809	1.7697		2.5791	3.1089	1.7685	1.0923	2.7763	3.0684	2.1772	2.7441	2.6410	3.8618
H4	1.7697	3.7809	2.5791		1.7685	3.1089	2.7763	1.0923	3.0684	2.1772	2.7441	2.6410	3.8618
H5	1.7706	3.7559	3.1089	1.7685		2.5349	2.7548	1.0890	2.4985	2.1688	3.4249	3.8226	4.3576
H6	3.7559	1.7706	1.7685	3.1089	2.5349		1.0890	2.7548	2.4985	2.1688	3.4249	3.8226	4.3576
C7	3.4817	1.0902	1.0923	2.7763	2.7548	1.0890		2.5260	2.1594	1.5394	2.4810	2.8197	3.4509
C8	1.0902	3.4817	2.7763	1.0923	1.0890	2.7548	2.5260		2.1594	1.5394	2.4810	2.8197	3.4509
H9	2.5009	2.5009	3.0684	3.0684	2.4985	2.4985	2.1594	2.1594		1.0904	2.0992	3.0662	2.5254
C10	2.1806	2.1806	2.1772	2.1772	2.1688	2.1688	1.5394	1.5394	1.0904		1.4880	2.2048	2.4097
C11	2.7345	2.7345	2.7441	2.7441	3.4249	3.4249	2.4810	2.4810	2.0992	1.4880		1.0894	1.2285
H12	3.1453	3.1453	2.6410	2.6410	3.8226	3.8226	2.8197	2.8197	3.0662	2.2048	1.0894		1.9932
O13	3.4240	3.4240	3.8618	3.8618	4.3576	4.3576	3.4509	3.4509	2.5254	2.4097	1.2285	1.9932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.358	H1	C8	H5	108.678
H1	C8	C10	110.888	H2	C7	H3	108.358
H2	C7	H6	108.678	H2	C7	C10	110.888
H3	C7	H6	108.334	H3	C7	C10	110.494
H4	C8	H5	108.334	H4	C8	C10	110.494
H5	C8	C10	110.020	H6	C7	C10	110.020
C7	C10	C8	110.261	C7	C10	H9	109.202
C7	C10	C11	110.061	C8	C10	H9	109.202
C8	C10	C11	110.061	H9	C10	C11	108.012
C10	C11	H12	116.770	C10	C11	O13	124.738
H12	C11	O13	118.491

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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