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	hartrees
Energy at 0K	-231.004060
Energy at 298.15K	-231.012804
Nuclear repulsion energy	176.144904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2960	48.20
2	A'	3253	2953	72.63
3	A'	3217	2921	1.85
4	A'	3175	2883	24.67
5	A'	3070	2788	98.72
6	A'	2018	1832	255.69
7	A'	1608	1460	14.72
8	A'	1601	1453	5.27
9	A'	1532	1391	1.66
10	A'	1523	1382	7.42
11	A'	1427	1296	3.98
12	A'	1281	1163	3.08
13	A'	1272	1155	9.54
14	A'	994	903	11.04
15	A'	899	816	18.68
16	A'	582	529	9.38
17	A'	381	346	9.41
18	A'	354	322	0.16
19	A'	253	229	0.99
20	A"	3256	2957	16.30
21	A"	3242	2944	9.52
22	A"	3170	2879	32.68
23	A"	1588	1442	1.83
24	A"	1584	1438	0.47
25	A"	1512	1373	2.33
26	A"	1455	1321	1.30
27	A"	1243	1129	0.56
28	A"	1062	964	0.09
29	A"	1032	937	1.02
30	A"	996	904	0.44
31	A"	354	321	0.65
32	A"	224	204	0.01
33	A"	73	66	8.27

Atom	x (Å)	y (Å)	z (Å)
H1	-0.217	0.584	2.168
H2	-0.217	0.584	-2.168
H3	-1.705	0.142	-1.320
H4	-1.705	0.142	1.320
H5	-1.130	1.809	1.283
H6	-1.130	1.809	-1.283
C7	-0.809	0.766	-1.269
C8	-0.809	0.766	1.269
H9	0.910	1.078	0.000
C10	0.000	0.474	0.000
C11	0.446	-0.970	0.000
H12	-0.379	-1.710	0.000
O13	1.575	-1.332	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3358	3.8184	1.7694	1.7660	3.7744	3.4920	1.0921	2.4925	2.1814	2.7479	3.1603	3.4029
H2	4.3358		1.7694	3.8184	3.7744	1.7660	1.0921	3.4920	2.4925	2.1814	2.7479	3.1603	3.4029
H3	3.8184	1.7694		2.6407	3.1448	1.7644	1.0939	2.8101	3.0756	2.1824	2.7580	2.6328	3.8311
H4	1.7694	3.8184	2.6407		1.7644	3.1448	2.8101	1.0939	3.0756	2.1824	2.7580	2.6328	3.8311
H5	1.7660	3.7744	3.1448	1.7644		2.5663	2.7754	1.0916	2.5183	2.1690	3.4425	3.8203	4.3394
H6	3.7744	1.7660	1.7644	3.1448	2.5663		1.0916	2.7754	2.5183	2.1690	3.4425	3.8203	4.3394
C7	3.4920	1.0921	1.0939	2.8101	2.7754	1.0916		2.5373	2.1587	1.5324	2.4890	2.8151	3.4196
C8	1.0921	3.4920	2.8101	1.0939	1.0916	2.7754	2.5373		2.1587	1.5324	2.4890	2.8151	3.4196
H9	2.4925	2.4925	3.0756	3.0756	2.5183	2.5183	2.1587	2.1587		1.0916	2.0990	3.0711	2.4998
C10	2.1814	2.1814	2.1824	2.1824	2.1690	2.1690	1.5324	1.5324	1.0916		1.5112	2.2171	2.3967
C11	2.7479	2.7479	2.7580	2.7580	3.4425	3.4425	2.4890	2.4890	2.0990	1.5112		1.1085	1.1860
H12	3.1603	3.1603	2.6328	2.6328	3.8203	3.8203	2.8151	2.8151	3.0711	2.2171	1.1085		1.9903
O13	3.4029	3.4029	3.8311	3.8311	4.3394	4.3394	3.4196	3.4196	2.4998	2.3967	1.1860	1.9903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.079	H1	C8	H5	107.947
H1	C8	C10	111.334	H2	C7	H3	108.079
H2	C7	H6	107.947	H2	C7	C10	111.334
H3	C7	H6	107.671	H3	C7	C10	111.295
H4	C8	H5	107.671	H4	C8	C10	111.295
H5	C8	C10	110.369	H6	C7	C10	110.369
C7	C10	C8	111.757	C7	C10	H9	109.554
C7	C10	C11	109.724	C8	C10	H9	109.554
C8	C10	C11	109.724	H9	C10	C11	106.382
C10	C11	H12	114.755	C10	C11	O13	124.958
H12	C11	O13	120.287

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

using model chemistry: HF/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	CHELPG
1	H	0.046	0.047
2	H	0.046	0.047
3	H	0.032	0.040
4	H	0.032	0.040
5	H	0.041	0.061
6	H	0.041	0.061
7	C	-0.017	-0.230
8	C	-0.017	-0.230
9	H	0.039	-0.047
10	C	-0.247	0.287
11	C	0.299	0.473
12	H	0.001	-0.035
13	O	-0.296	-0.514

	x	y	z	Total
	-2.602	1.463	0.000	2.985
CHELPG
AIM
ESP

	x	y	z
x	6.997	-0.484	0.000
y	-0.484	6.503	0.000
z	0.000	0.000	6.176

<r²>	134.396
(<r²>)^1/2	11.593

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

using model chemistry: HF/cc-pVDZ

States and conformations

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