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	hartrees
Energy at 0K	-230.187084
Energy at 298.15K	-230.195695
HF Energy	-229.693056
Nuclear repulsion energy	173.417405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3017	23.28
2	A'	3157	3013	42.60
3	A'	3123	2981	1.34
4	A'	3078	2938	12.45
5	A'	2907	2775	109.36
6	A'	1646	1571	61.92
7	A'	1608	1535	18.11
8	A'	1604	1531	3.41
9	A'	1498	1430	3.77
10	A'	1464	1398	0.74
11	A'	1360	1298	0.64
12	A'	1237	1181	0.77
13	A'	1207	1152	4.46
14	A'	924	882	23.30
15	A'	852	814	22.21
16	A'	540	516	3.83
17	A'	350	334	4.53
18	A'	345	330	1.46
19	A'	247	236	0.75
20	A"	3159	3016	11.94
21	A"	3149	3005	4.56
22	A"	3077	2937	16.54
23	A"	1594	1521	2.88
24	A"	1590	1518	0.29
25	A"	1481	1413	5.64
26	A"	1404	1340	0.81
27	A"	1163	1110	1.82
28	A"	1013	967	0.02
29	A"	1001	955	0.87
30	A"	973	929	1.99
31	A"	347	331	0.49
32	A"	237	226	0.06
33	A"	82	79	3.51

Atom	x (Å)	y (Å)	z (Å)
H1	-0.246	0.605	2.180
H2	-0.246	0.605	-2.180
H3	-1.703	0.076	-1.302
H4	-1.703	0.076	1.302
H5	-1.220	1.788	1.274
H6	-1.220	1.788	-1.274
C7	-0.845	0.759	-1.276
C8	-0.845	0.759	1.276
H9	0.896	1.129	0.000
C10	0.000	0.499	0.000
C11	0.463	-0.953	0.000
H12	-0.389	-1.664	0.000
O13	1.648	-1.349	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3599	3.8113	1.7818	1.7804	3.7783	3.5110	1.0953	2.5157	2.1963	2.7716	3.1500	3.4866
H2	4.3599		1.7818	3.8113	3.7783	1.7804	1.0953	3.5110	2.5157	2.1963	2.7716	3.1500	3.4866
H3	3.8113	1.7818		2.6036	3.1297	1.7786	1.0969	2.8014	3.0912	2.1847	2.7287	2.5397	3.8670
H4	1.7818	3.8113	2.6036		1.7786	3.1297	2.8014	1.0969	3.0912	2.1847	2.7287	2.5397	3.8670
H5	1.7804	3.7783	3.1297	1.7786		2.5472	2.7750	1.0952	2.5563	2.1846	3.4593	3.7721	4.4370
H6	3.7783	1.7804	1.7786	3.1297	2.5472		1.0952	2.7750	2.5563	2.1846	3.4593	3.7721	4.4370
C7	3.5110	1.0953	1.0969	2.8014	2.7750	1.0952		2.5522	2.1897	1.5523	2.5039	2.7762	3.5050
C8	1.0953	3.5110	2.8014	1.0969	1.0952	2.7750	2.5522		2.1897	1.5523	2.5039	2.7762	3.5050
H9	2.5157	2.5157	3.0912	3.0912	2.5563	2.5563	2.1897	2.1897		1.0951	2.1257	3.0739	2.5890
C10	2.1963	2.1963	2.1847	2.1847	2.1846	2.1846	1.5523	1.5523	1.0951		1.5237	2.1975	2.4759
C11	2.7716	2.7716	2.7287	2.7287	3.4593	3.4593	2.5039	2.5039	2.1257	1.5237		1.1100	1.2492
H12	3.1500	3.1500	2.5397	2.5397	3.7721	3.7721	2.7762	2.7762	3.0739	2.1975	1.1100		2.0611
O13	3.4866	3.4866	3.8670	3.8670	4.4370	4.4370	3.5050	3.5050	2.5890	2.4759	1.2492	2.0611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.742	H1	C8	H5	108.738
H1	C8	C10	110.924	H2	C7	H3	108.742
H2	C7	H6	108.738	H2	C7	C10	110.924
H3	C7	H6	108.463	H3	C7	C10	109.916
H4	C8	H5	108.463	H4	C8	C10	109.916
H5	C8	C10	110.004	H6	C7	C10	110.004
C7	C10	C8	110.582	C7	C10	H9	110.418
C7	C10	C11	108.973	C8	C10	H9	110.418
C8	C10	C11	108.973	H9	C10	C11	107.397
C10	C11	H12	112.151	C10	C11	O13	126.188
H12	C11	O13	121.661

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

using model chemistry: MP2/3-21G

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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Number	Element	Mulliken	ESP
1	H	0.195	0.114
2	H	0.195	0.114
3	H	0.183	0.117
4	H	0.183	0.117
5	H	0.195	0.133
6	H	0.195	0.133
7	C	-0.511	-0.470
8	C	-0.511	-0.470
9	H	0.217	-0.009
10	C	-0.393	0.258
11	C	0.306	0.423
12	H	0.137	-0.050
13	O	-0.391	-0.408

	x	y	z	Total
	-2.139	1.279	0.000	2.492
CHELPG
AIM
ESP	-2.157	1.276	0.000	2.506

	x	y	z
x	6.516	-0.524	0.000
y	-0.524	6.030	0.000
z	0.000	0.000	5.428

<r²>	138.057
(<r²>)^1/2	11.750

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

using model chemistry: MP2/3-21G

States and conformations

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