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	hartrees
Energy at 0K	-232.163232
Energy at 298.15K	-232.171531
Nuclear repulsion energy	174.327042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3029	18.71
2	A'	3059	3018	44.70
3	A'	3013	2972	7.13
4	A'	2981	2940	16.73
5	A'	2747	2709	127.81
6	A'	1780	1755	167.68
7	A'	1476	1456	14.11
8	A'	1468	1447	8.89
9	A'	1386	1367	1.35
10	A'	1371	1352	3.08
11	A'	1267	1250	0.77
12	A'	1148	1132	1.60
13	A'	1141	1125	6.61
14	A'	901	888	21.73
15	A'	827	816	25.44
16	A'	530	522	4.72
17	A'	340	335	5.56
18	A'	322	318	0.32
19	A'	228	225	0.82
20	A"	3071	3029	16.19
21	A"	3055	3014	1.72
22	A"	2979	2938	21.45
23	A"	1453	1434	1.23
24	A"	1451	1431	1.29
25	A"	1357	1339	3.07
26	A"	1303	1285	1.54
27	A"	1104	1089	0.39
28	A"	965	952	0.23
29	A"	925	912	0.56
30	A"	906	894	1.80
31	A"	316	312	0.43
32	A"	210	207	0.10
33	A"	62	61	3.61

Atom	x (Å)	y (Å)	z (Å)
H1	0.320	0.572	2.184
H2	0.320	0.572	-2.184
H3	-1.042	1.345	-1.328
H4	-1.042	1.345	1.328
H5	0.577	2.083	1.272
H6	0.577	2.083	-1.272
C7	0.038	1.122	-1.273
C8	0.038	1.122	1.273
H9	1.438	0.035	0.000
C10	0.371	0.320	0.000
C11	-0.430	-0.972	0.000
H12	-1.548	-0.807	0.000
O13	0.038	-2.098	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3690	3.8459	1.7847	1.7843	3.7811	3.5119	1.1017	2.5120	2.1995	2.7780	3.1875	3.4613
H2	4.3690		1.7847	3.8459	3.7811	1.7843	1.1017	3.5119	2.5120	2.1995	2.7780	3.1875	3.4613
H3	3.8459	1.7847		2.6565	3.1507	1.7804	1.1041	2.8249	3.1031	2.1938	2.7399	2.5788	3.8452
H4	1.7847	3.8459	2.6565		1.7804	3.1507	2.8249	1.1041	3.1031	2.1938	2.7399	2.5788	3.8452
H5	1.7843	3.7811	3.1507	1.7804		2.5437	2.7729	1.1022	2.5601	2.1838	3.4593	3.8060	4.4038
H6	3.7811	1.7843	1.7804	3.1507	2.5437		1.1022	2.7729	2.5601	2.1838	3.4593	3.8060	4.4038
C7	3.5119	1.1017	1.1041	2.8249	2.7729	1.1022		2.5451	2.1819	1.5407	2.4946	2.8025	3.4625
C8	1.1017	3.5119	2.8249	1.1041	1.1022	2.7729	2.5451		2.1819	1.5407	2.4946	2.8025	3.4625
H9	2.5120	2.5120	3.1031	3.1031	2.5601	2.5601	2.1819	2.1819		1.1037	2.1218	3.1018	2.5515
C10	2.1995	2.1995	2.1938	2.1938	2.1838	2.1838	1.5407	1.5407	1.1037		1.5204	2.2256	2.4412
C11	2.7780	2.7780	2.7399	2.7399	3.4593	3.4593	2.4946	2.4946	2.1218	1.5204		1.1298	1.2195
H12	3.1875	3.1875	2.5788	2.5788	3.8060	3.8060	2.8025	2.8025	3.1018	2.2256	1.1298		2.0449
O13	3.4613	3.4613	3.8452	3.8452	4.4038	4.4038	3.4625	3.4625	2.5515	2.4412	1.2195	2.0449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.019	H1	C8	H5	108.116
H1	C8	C10	111.617	H2	C7	H3	108.019
H2	C7	H6	108.116	H2	C7	C10	111.617
H3	C7	H6	107.598	H3	C7	C10	111.011
H4	C8	H5	107.598	H4	C8	C10	111.011
H5	C8	C10	110.335	H6	C7	C10	110.335
C7	C10	C8	111.373	C7	C10	H9	110.098
C7	C10	C11	109.158	C8	C10	H9	110.098
C8	C10	C11	109.158	H9	C10	C11	106.840
C10	C11	H12	113.409	C10	C11	O13	125.630
H12	C11	O13	120.960

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	H	0.137
2	H	0.137
3	H	0.125
4	H	0.125
5	H	0.132
6	H	0.132
7	C	-0.370
8	C	-0.370
9	H	0.132
10	C	-0.153
11	C	0.278
12	H	0.059
13	O	-0.363

	x	y	z	Total
	-0.359	2.645	0.000	2.669
CHELPG
AIM
ESP

	x	y	z
x	6.529	-0.075	0.000
y	-0.075	7.930	0.000
z	0.000	0.000	6.393

<r²>	135.913
(<r²>)^1/2	11.658

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

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

States and conformations

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