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	hartrees
Energy at 0K	-232.469083
Energy at 298.15K	-232.477520
HF Energy	-232.469083
Nuclear repulsion energy	176.143554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2999	27.29
2	A'	3126	2988	50.02
3	A'	3089	2953	3.83
4	A'	3050	2916	18.42
5	A'	2859	2733	106.55
6	A'	1857	1776	214.06
7	A'	1517	1450	17.93
8	A'	1514	1448	7.64
9	A'	1439	1376	0.71
10	A'	1423	1361	4.71
11	A'	1326	1268	0.49
12	A'	1192	1140	9.34
13	A'	1190	1137	0.49
14	A'	932	891	18.99
15	A'	856	819	21.17
16	A'	553	529	5.72
17	A'	360	344	7.53
18	A'	339	324	0.40
19	A'	244	233	0.73
20	A"	3136	2998	11.27
21	A"	3120	2982	7.18
22	A"	3049	2914	23.04
23	A"	1502	1436	2.59
24	A"	1492	1426	0.26
25	A"	1408	1346	4.94
26	A"	1346	1287	0.67
27	A"	1147	1097	1.07
28	A"	995	951	0.21
29	A"	961	918	0.40
30	A"	936	895	1.43
31	A"	329	314	0.64
32	A"	220	210	0.02
33	A"	22	21	6.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.308	0.562	2.165
H2	0.308	0.562	-2.165
H3	-1.030	1.339	-1.311
H4	-1.030	1.339	1.311
H5	0.580	2.056	1.265
H6	0.580	2.056	-1.265
C7	0.037	1.111	-1.263
C8	0.037	1.111	1.263
H9	1.423	0.036	0.000
C10	0.369	0.314	0.000
C11	-0.428	-0.963	0.000
H12	-1.530	-0.822	0.000
O13	0.037	-2.071	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3299	3.8049	1.7671	1.7656	3.7510	3.4825	1.0898	2.4913	2.1799	2.7484	3.1590	3.4189
H2	4.3299		1.7671	3.8049	3.7510	1.7656	1.0898	3.4825	2.4913	2.1799	2.7484	3.1590	3.4189
H3	3.8049	1.7671		2.6224	3.1208	1.7623	1.0923	2.7962	3.0713	2.1738	2.7170	2.5769	3.8060
H4	1.7671	3.8049	2.6224		1.7623	3.1208	2.7962	1.0923	3.0713	2.1738	2.7170	2.5769	3.8060
H5	1.7656	3.7510	3.1208	1.7623		2.5296	2.7530	1.0898	2.5280	2.1628	3.4250	3.7859	4.3501
H6	3.7510	1.7656	1.7623	3.1208	2.5296		1.0898	2.7530	2.5280	2.1628	3.4250	3.7859	4.3501
C7	3.4825	1.0898	1.0923	2.7962	2.7530	1.0898		2.5267	2.1611	1.5297	2.4726	2.7907	3.4230
C8	1.0898	3.4825	2.7962	1.0923	1.0898	2.7530	2.5267		2.1611	1.5297	2.4726	2.7907	3.4230
H9	2.4913	2.4913	3.0713	3.0713	2.5280	2.5280	2.1611	2.1611		1.0903	2.1037	3.0753	2.5217
C10	2.1799	2.1799	2.1738	2.1738	2.1628	2.1628	1.5297	1.5297	1.0903		1.5057	2.2129	2.4079
C11	2.7484	2.7484	2.7170	2.7170	3.4250	3.4250	2.4726	2.4726	2.1037	1.5057		1.1110	1.2014
H12	3.1590	3.1590	2.5769	2.5769	3.7859	3.7859	2.7907	2.7907	3.0753	2.2129	1.1110		2.0041
O13	3.4189	3.4189	3.8060	3.8060	4.3501	4.3501	3.4230	3.4230	2.5217	2.4079	1.2014	2.0041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.161	H1	C8	H5	108.206
H1	C8	C10	111.541	H2	C7	H3	108.161
H2	C7	H6	108.206	H2	C7	C10	111.541
H3	C7	H6	107.727	H3	C7	C10	110.899
H4	C8	H5	107.727	H4	C8	C10	110.899
H5	C8	C10	110.178	H6	C7	C10	110.178
C7	C10	C8	111.352	C7	C10	H9	110.014
C7	C10	C11	109.090	C8	C10	H9	110.014
C8	C10	C11	109.090	H9	C10	C11	107.179
C10	C11	H12	114.653	C10	C11	O13	125.243
H12	C11	O13	120.104

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.105
2	H	0.105
3	H	0.089
4	H	0.089
5	H	0.098
6	H	0.098
7	C	-0.285
8	C	-0.285
9	H	0.101
10	C	-0.047
11	C	0.141
12	H	0.048
13	O	-0.257

	x	y	z	Total
	-0.464	2.837	0.000	2.875
CHELPG
AIM
ESP

	x	y	z
x	7.052	-0.135	0.000
y	-0.135	8.367	0.000
z	0.000	0.000	7.114

<r²>	133.913
(<r²>)^1/2	11.572

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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