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	hartrees
Energy at 0K	-231.034910
Energy at 298.15K	-231.043674
Nuclear repulsion energy	176.504271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	2939	87.65
2	A'	3247	2937	76.73
3	A'	3218	2910	3.10
4	A'	3180	2876	28.95
5	A'	3084	2789	104.26
6	A'	2011	1819	265.76
7	A'	1645	1488	16.40
8	A'	1638	1481	4.80
9	A'	1563	1414	1.24
10	A'	1550	1401	9.16
11	A'	1445	1306	3.58
12	A'	1291	1168	0.31
13	A'	1284	1161	12.29
14	A'	995	900	12.35
15	A'	901	815	17.92
16	A'	583	527	9.31
17	A'	383	346	10.18
18	A'	355	321	0.12
19	A'	256	231	1.01
20	A"	3246	2935	22.17
21	A"	3232	2923	13.53
22	A"	3174	2871	35.94
23	A"	1625	1470	2.04
24	A"	1621	1466	0.70
25	A"	1540	1393	2.64
26	A"	1471	1330	0.82
27	A"	1246	1127	0.51
28	A"	1059	958	0.15
29	A"	1044	944	0.80
30	A"	1009	912	0.43
31	A"	356	322	0.86
32	A"	231	209	0.01
33	A"	75	68	9.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.227	0.584	2.163
H2	-0.227	0.584	-2.163
H3	-1.699	0.132	-1.319
H4	-1.699	0.132	1.319
H5	-1.143	1.792	1.285
H6	-1.143	1.792	-1.285
C7	-0.814	0.759	-1.268
C8	-0.814	0.759	1.268
H9	0.898	1.085	0.000
C10	0.000	0.476	0.000
C11	0.453	-0.965	0.000
H12	-0.359	-1.707	0.000
O13	1.580	-1.322	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3269	3.8077	1.7558	1.7524	3.7670	3.4853	1.0847	2.4894	2.1780	2.7462	3.1538	3.4031
H2	4.3269		1.7558	3.8077	3.7670	1.7524	1.0847	3.4853	2.4894	2.1780	2.7462	3.1538	3.4031
H3	3.8077	1.7558		2.6383	3.1378	1.7510	1.0865	2.8053	3.0644	2.1786	2.7529	2.6310	3.8226
H4	1.7558	3.8077	2.6383		1.7510	3.1378	2.8053	1.0865	3.0644	2.1786	2.7529	2.6310	3.8226
H5	1.7524	3.7670	3.1378	1.7510		2.5698	2.7733	1.0843	2.5131	2.1654	3.4353	3.8097	4.3323
H6	3.7670	1.7524	1.7510	3.1378	2.5698		1.0843	2.7733	2.5131	2.1654	3.4353	3.8097	4.3323
C7	3.4853	1.0847	1.0865	2.8053	2.7733	1.0843		2.5354	2.1542	1.5326	2.4870	2.8105	3.4163
C8	1.0847	3.4853	2.8053	1.0865	1.0843	2.7733	2.5354		2.1542	1.5326	2.4870	2.8105	3.4163
H9	2.4894	2.4894	3.0644	3.0644	2.5131	2.5131	2.1542	2.1542		1.0842	2.0970	3.0617	2.5020
C10	2.1780	2.1780	2.1786	2.1786	2.1654	2.1654	1.5326	1.5326	1.0842		1.5108	2.2131	2.3944
C11	2.7462	2.7462	2.7529	2.7529	3.4353	3.4353	2.4870	2.4870	2.0970	1.5108		1.1005	1.1822
H12	3.1538	3.1538	2.6310	2.6310	3.8097	3.8097	2.8105	2.8105	3.0617	2.2131	1.1005		1.9768
O13	3.4031	3.4031	3.8226	3.8226	4.3323	4.3323	3.4163	3.4163	2.5020	2.3944	1.1822	1.9768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	107.932	H1	C8	H5	107.785
H1	C8	C10	111.490	H2	C7	H3	107.932
H2	C7	H6	107.785	H2	C7	C10	111.490
H3	C7	H6	107.532	H3	C7	C10	111.429
H4	C8	H5	107.532	H4	C8	C10	111.429
H5	C8	C10	110.504	H6	C7	C10	110.504
C7	C10	C8	111.614	C7	C10	H9	109.624
C7	C10	C11	109.598	C8	C10	H9	109.624
C8	C10	C11	109.598	H9	C10	C11	106.656
C10	C11	H12	114.974	C10	C11	O13	125.075
H12	C11	O13	119.950

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

using model chemistry: HF/6-311G*

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	ESP
1	H	0.228	0.059	0.109
2	H	0.228	0.059	0.109
3	H	0.209	0.051	0.103
4	H	0.209	0.051	0.103
5	H	0.224	0.076	0.126
6	H	0.224	0.076	0.126
7	C	-0.623	-0.289	-0.472
8	C	-0.623	-0.289	-0.472
9	H	0.233	-0.054	-0.032
10	C	-0.337	0.344	0.382
11	C	0.250	0.476	0.441
12	H	0.159	-0.027	-0.006
13	O	-0.380	-0.531	-0.518

	x	y	z	Total
	-2.677	1.476	0.000	3.057
CHELPG
AIM
ESP	-2.714	1.481	0.000	3.091

	x	y	z
x	7.034	-0.493	0.000
y	-0.493	6.472	0.000
z	0.000	0.000	6.133

<r²>	134.229
(<r²>)^1/2	11.586

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

using model chemistry: HF/6-311G*

States and conformations

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