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	hartrees
Energy at 0K	-228.106629
Energy at 298.15K	-228.115162
Nuclear repulsion energy	174.090759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3065	1.24
2	A'	3752	3064	2.63
3	A'	3655	2985	0.84
4	A'	3568	2913	1.25
5	A'	3532	2884	26.41
6	A'	2118	1730	29.47
7	A'	1839	1502	2.31
8	A'	1837	1500	3.61
9	A'	1742	1422	0.23
10	A'	1646	1344	7.67
11	A'	1567	1279	22.42
12	A'	1411	1152	1.95
13	A'	1363	1113	6.05
14	A'	1113	909	6.93
15	A'	982	801	11.72
16	A'	598	488	6.14
17	A'	388	317	4.49
18	A'	373	305	0.18
19	A'	244	200	0.24
20	A"	3753	3064	0.52
21	A"	3751	3062	0.14
22	A"	3568	2913	1.91
23	A"	1833	1497	0.77
24	A"	1830	1494	0.01
25	A"	1731	1413	0.11
26	A"	1617	1320	4.77
27	A"	1351	1103	1.20
28	A"	1160	947	0.48
29	A"	1116	911	0.71
30	A"	1051	858	0.50
31	A"	362	295	0.50
32	A"	228	186	0.00
33	A"	82	67	3.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.300	0.569	2.167
H2	0.300	0.569	-2.167
H3	-1.012	1.385	-1.320
H4	-1.012	1.385	1.320
H5	0.613	2.061	1.284
H6	0.613	2.061	-1.284
C7	0.044	1.136	-1.276
C8	0.044	1.136	1.276
H9	1.417	0.059	0.000
C10	0.359	0.323	0.000
C11	-0.451	-0.994	0.000
H12	-1.546	-0.849	0.000
O13	0.044	-2.106	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3334	3.8142	1.7618	1.7610	3.7724	3.4987	1.0861	2.4905	2.1815	2.7753	3.1805	3.4521
H2	4.3334		1.7618	3.8142	3.7724	1.7610	1.0861	3.4987	2.4905	2.1815	2.7753	3.1805	3.4521
H3	3.8142	1.7618		2.6410	3.1436	1.7604	1.0862	2.8144	3.0666	2.1807	2.7784	2.6500	3.8791
H4	1.7618	3.8142	2.6410		1.7604	3.1436	2.8144	1.0862	3.0666	2.1807	2.7784	2.6500	3.8791
H5	1.7610	3.7724	3.1436	1.7604		2.5685	2.7812	1.0858	2.5105	2.1761	3.4803	3.8445	4.3971
H6	3.7724	1.7610	1.7604	3.1436	2.5685		1.0858	2.7812	2.5105	2.1761	3.4803	3.8445	4.3971
C7	3.4987	1.0861	1.0862	2.8144	2.7812	1.0858		2.5526	2.1619	1.5461	2.5319	2.8459	3.4841
C8	1.0861	3.4987	2.8144	1.0862	1.0858	2.7812	2.5526		2.1619	1.5461	2.5319	2.8459	3.4841
H9	2.4905	2.4905	3.0666	3.0666	2.5105	2.5105	2.1619	2.1619		1.0898	2.1444	3.0994	2.5639
C10	2.1815	2.1815	2.1807	2.1807	2.1761	2.1761	1.5461	1.5461	1.0898		1.5459	2.2372	2.4488
C11	2.7753	2.7753	2.7784	2.7784	3.4803	3.4803	2.5319	2.5319	2.1444	1.5459		1.1047	1.2170
H12	3.1805	3.1805	2.6500	2.6500	3.8445	3.8445	2.8459	2.8459	3.0994	2.2372	1.1047		2.0265
O13	3.4521	3.4521	3.8791	3.8791	4.3971	4.3971	3.4841	3.4841	2.5639	2.4488	1.2170	2.0265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.400	H1	C8	H5	108.352
H1	C8	C10	110.737	H2	C7	H3	108.400
H2	C7	H6	108.352	H2	C7	C10	110.737
H3	C7	H6	108.287	H3	C7	C10	110.662
H4	C8	H5	108.287	H4	C8	C10	110.662
H5	C8	C10	110.322	H6	C7	C10	110.322
C7	C10	C8	111.276	C7	C10	H9	108.978
C7	C10	C11	109.943	C8	C10	H9	108.978
C8	C10	C11	109.943	H9	C10	C11	107.638
C10	C11	H12	114.100	C10	C11	O13	124.397
H12	C11	O13	121.503

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

using model chemistry: HF/STO-3G

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	0.063
2	H	0.063
3	H	0.059
4	H	0.059
5	H	0.063
6	H	0.063
7	C	-0.180
8	C	-0.180
9	H	0.064
10	C	-0.043
11	C	0.139
12	H	0.043
13	O	-0.213

	x	y	z	Total
	-0.480	1.768	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	3.149	-0.199	0.000
y	-0.199	4.113	0.000
z	0.000	0.000	2.886

<r²>	135.674
(<r²>)^1/2	11.648

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

using model chemistry: HF/STO-3G

States and conformations

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