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	hartrees
Energy at 0K	-232.428753
Energy at 298.15K	-232.437194
Nuclear repulsion energy	175.617806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3017	23.05
2	A'	3138	3007	49.84
3	A'	3100	2971	3.61
4	A'	3054	2927	18.59
5	A'	2880	2760	99.17
6	A'	1831	1755	224.49
7	A'	1492	1430	16.73
8	A'	1483	1421	7.65
9	A'	1412	1353	0.63
10	A'	1396	1338	4.25
11	A'	1306	1251	0.62
12	A'	1182	1133	7.44
13	A'	1177	1128	2.70
14	A'	935	896	17.38
15	A'	851	815	20.68
16	A'	548	525	6.11
17	A'	351	336	7.43
18	A'	333	319	0.24
19	A'	230	220	0.95
20	A"	3148	3016	15.18
21	A"	3132	3001	3.32
22	A"	3052	2925	22.89
23	A"	1469	1408	1.37
24	A"	1464	1403	1.46
25	A"	1383	1325	4.78
26	A"	1333	1277	0.41
27	A"	1146	1099	1.07
28	A"	999	957	0.63
29	A"	949	910	0.22
30	A"	922	884	1.54
31	A"	329	316	1.15
32	A"	202	194	0.02
33	A"	65	62	6.66

Atom	x (Å)	y (Å)	z (Å)
H1	0.309	0.556	2.171
H2	0.309	0.556	-2.171
H3	-1.033	1.350	-1.318
H4	-1.033	1.350	1.318
H5	0.590	2.061	1.271
H6	0.590	2.061	-1.271
C7	0.038	1.113	-1.266
C8	0.038	1.113	1.266
H9	1.426	0.036	0.000
C10	0.366	0.317	0.000
C11	-0.429	-0.964	0.000
H12	-1.540	-0.823	0.000
O13	0.038	-2.077	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3425	3.8219	1.7781	1.7758	3.7669	3.4924	1.0967	2.4966	2.1851	2.7516	3.1678	3.4235
H2	4.3425		1.7781	3.8219	3.7669	1.7758	1.0967	3.4924	2.4966	2.1851	2.7516	3.1678	3.4235
H3	3.8219	1.7781		2.6357	3.1370	1.7727	1.0989	2.8073	3.0846	2.1820	2.7311	2.5916	3.8250
H4	1.7781	3.8219	2.6357		1.7727	3.1370	2.8073	1.0989	3.0846	2.1820	2.7311	2.5916	3.8250
H5	1.7758	3.7669	3.1370	1.7727		2.5415	2.7637	1.0970	2.5326	2.1691	3.4357	3.8035	4.3634
H6	3.7669	1.7758	1.7727	3.1370	2.5415		1.0970	2.7637	2.5326	2.1691	3.4357	3.8035	4.3634
C7	3.4924	1.0967	1.0989	2.8073	2.7637	1.0970		2.5318	2.1654	1.5304	2.4768	2.7998	3.4315
C8	1.0967	3.4924	2.8073	1.0989	1.0970	2.7637	2.5318		2.1654	1.5304	2.4768	2.7998	3.4315
H9	2.4966	2.4966	3.0846	3.0846	2.5326	2.5326	2.1654	2.1654		1.0975	2.1080	3.0881	2.5280
C10	2.1851	2.1851	2.1820	2.1820	2.1691	2.1691	1.5304	1.5304	1.0975		1.5080	2.2205	2.4164
C11	2.7516	2.7516	2.7311	2.7311	3.4357	3.4357	2.4768	2.4768	2.1080	1.5080		1.1195	1.2069
H12	3.1678	3.1678	2.5916	2.5916	3.8035	3.8035	2.7998	2.7998	3.0881	2.2205	1.1195		2.0156
O13	3.4235	3.4235	3.8250	3.8250	4.3634	4.3634	3.4315	3.4315	2.5280	2.4164	1.2069	2.0156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.164	H1	C8	H5	108.095
H1	C8	C10	111.486	H2	C7	H3	108.164
H2	C7	H6	108.095	H2	C7	C10	111.486
H3	C7	H6	107.659	H3	C7	C10	111.106
H4	C8	H5	107.659	H4	C8	C10	111.106
H5	C8	C10	110.194	H6	C7	C10	110.194
C7	C10	C8	111.615	C7	C10	H9	109.873
C7	C10	C11	109.202	C8	C10	H9	109.873
C8	C10	C11	109.202	H9	C10	C11	106.956
C10	C11	H12	114.557	C10	C11	O13	125.400
H12	C11	O13	120.042

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.128
2	H	-0.128
3	H	-0.089
4	H	-0.089
5	H	-0.131
6	H	-0.131
7	C	0.687
8	C	0.687
9	H	-0.381
10	C	-0.487
11	C	0.873
12	H	-0.147
13	O	-0.534

	x	y	z	Total
	-0.489	2.987	0.000	3.026
CHELPG
AIM
ESP

	x	y	z
x	7.472	-0.135	0.000
y	-0.135	9.057	0.000
z	0.000	0.000	7.657

<r²>	134.675
(<r²>)^1/2	11.605

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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