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	hartrees
Energy at 0K	-232.342851
Energy at 298.15K	-232.351314
HF Energy	-232.042715
Nuclear repulsion energy	175.832530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3002	24.89
2	A'	3122	2995	50.41
3	A'	3085	2960	3.42
4	A'	3049	2925	17.00
5	A'	2873	2756	105.38
6	A'	1789	1716	175.75
7	A'	1525	1463	15.19
8	A'	1517	1456	6.86
9	A'	1434	1376	1.00
10	A'	1418	1361	3.31
11	A'	1326	1272	0.82
12	A'	1193	1145	5.00
13	A'	1192	1144	5.11
14	A'	929	891	17.71
15	A'	852	817	20.06
16	A'	547	524	5.29
17	A'	352	337	7.10
18	A'	331	318	0.15
19	A'	231	221	0.85
20	A"	3128	3001	14.38
21	A"	3115	2988	4.42
22	A"	3047	2923	21.74
23	A"	1505	1444	1.59
24	A"	1501	1440	1.01
25	A"	1408	1351	3.18
26	A"	1355	1300	1.21
27	A"	1145	1098	1.20
28	A"	994	954	0.18
29	A"	963	924	0.24
30	A"	938	900	1.11
31	A"	331	317	0.73
32	A"	207	199	0.02
33	A"	64	62	5.84

Atom	x (Å)	y (Å)	z (Å)
H1	0.307	0.563	2.163
H2	0.307	0.563	-2.163
H3	-1.028	1.345	-1.311
H4	-1.028	1.345	1.311
H5	0.583	2.057	1.266
H6	0.583	2.057	-1.266
C7	0.038	1.114	-1.263
C8	0.038	1.114	1.263
H9	1.421	0.036	0.000
C10	0.368	0.316	0.000
C11	-0.429	-0.965	0.000
H12	-1.530	-0.815	0.000
O13	0.038	-2.078	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3265	3.8031	1.7656	1.7645	3.7503	3.4809	1.0889	2.4899	2.1782	2.7486	3.1551	3.4243
H2	4.3265		1.7656	3.8031	3.7503	1.7645	1.0889	3.4809	2.4899	2.1782	2.7486	3.1551	3.4243
H3	3.8031	1.7656		2.6226	3.1207	1.7609	1.0911	2.7958	3.0707	2.1740	2.7223	2.5768	3.8171
H4	1.7656	3.8031	2.6226		1.7609	3.1207	2.7958	1.0911	3.0707	2.1740	2.7223	2.5768	3.8171
H5	1.7645	3.7503	3.1207	1.7609		2.5311	2.7534	1.0890	2.5273	2.1631	3.4284	3.7837	4.3582
H6	3.7503	1.7645	1.7609	3.1207	2.5311		1.0890	2.7534	2.5273	2.1631	3.4284	3.7837	4.3582
C7	3.4809	1.0889	1.0911	2.7958	2.7534	1.0890		2.5266	2.1613	1.5303	2.4767	2.7888	3.4326
C8	1.0889	3.4809	2.7958	1.0911	1.0890	2.7534	2.5266		2.1613	1.5303	2.4767	2.7888	3.4326
H9	2.4899	2.4899	3.0707	3.0707	2.5273	2.5273	2.1613	2.1613		1.0898	2.1041	3.0723	2.5268
C10	2.1782	2.1782	2.1740	2.1740	2.1631	2.1631	1.5303	1.5303	1.0898		1.5083	2.2099	2.4163
C11	2.7486	2.7486	2.7223	2.7223	3.4284	3.4284	2.4767	2.4767	2.1041	1.5083		1.1111	1.2073
H12	3.1551	3.1551	2.5768	2.5768	3.7837	3.7837	2.7888	2.7888	3.0723	2.2099	1.1111		2.0131
O13	3.4243	3.4243	3.8171	3.8171	4.3582	4.3582	3.4326	3.4326	2.5268	2.4163	1.2073	2.0131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.176	H1	C8	H5	108.225
H1	C8	C10	111.414	H2	C7	H3	108.176
H2	C7	H6	108.225	H2	C7	C10	111.414
H3	C7	H6	107.753	H3	C7	C10	110.949
H4	C8	H5	107.753	H4	C8	C10	110.949
H5	C8	C10	110.199	H6	C7	C10	110.199
C7	C10	C8	111.277	C7	C10	H9	110.019
C7	C10	C11	109.181	C8	C10	H9	110.019
C8	C10	C11	109.181	H9	C10	C11	107.062
C10	C11	H12	114.205	C10	C11	O13	125.322
H12	C11	O13	120.473

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

using model chemistry: B2PLYP/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	0.113
2	H	0.113
3	H	0.094
4	H	0.094
5	H	0.105
6	H	0.105
7	C	-0.311
8	C	-0.311
9	H	0.110
10	C	-0.044
11	C	0.173
12	H	0.053
13	O	-0.295

	x	y	z
x	7.039	-0.123	0.000
y	-0.123	8.400	0.000
z	0.000	0.000	7.130

<r²>	134.635
(<r²>)^1/2	11.603

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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