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	hartrees
Energy at 0K	-232.301382
Energy at 298.15K	-232.293990
HF Energy	-232.477262
Nuclear repulsion energy	175.226569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3004	23.87
2	A'	3104	2995	50.88
3	A'	3061	2954	6.37
4	A'	3033	2927	15.71
5	A'	2828	2729	108.89
6	A'	1838	1774	177.24
7	A'	1511	1458	11.63
8	A'	1504	1451	6.17
9	A'	1432	1382	1.21
10	A'	1413	1364	3.29
11	A'	1314	1268	1.59
12	A'	1184	1142	2.70
13	A'	1177	1136	7.33
14	A'	916	884	17.88
15	A'	844	814	20.74
16	A'	543	524	5.17
17	A'	354	341	6.71
18	A'	329	318	0.19
19	A'	229	221	0.75
20	A"	3112	3003	15.68
21	A"	3098	2989	2.98
22	A"	3031	2925	21.77
23	A"	1491	1439	1.24
24	A"	1488	1436	0.59
25	A"	1399	1350	1.51
26	A"	1345	1298	2.11
27	A"	1138	1098	0.42
28	A"	987	952	0.02
29	A"	958	925	0.55
30	A"	933	900	0.94
31	A"	328	316	0.58
32	A"	211	204	0.05
33	A"	71	68	4.72

Atom	x (Å)	y (Å)	z (Å)
H1	-0.224	0.610	2.175
H2	-0.224	0.610	-2.175
H3	-1.693	0.096	-1.328
H4	-1.693	0.096	1.328
H5	-1.189	1.790	1.272
H6	-1.189	1.790	-1.272
C7	-0.822	0.759	-1.271
C8	-0.822	0.759	1.271
H9	0.903	1.105	0.000
C10	0.000	0.485	0.000
C11	0.457	-0.960	0.000
H12	-0.385	-1.695	0.000
O13	1.602	-1.333	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3500	3.8337	1.7721	1.7718	3.7689	3.5009	1.0940	2.4988	2.1900	2.7678	3.1736	3.4407
H2	4.3500		1.7721	3.8337	3.7689	1.7718	1.0940	3.5009	2.4988	2.1900	2.7678	3.1736	3.4407
H3	3.8337	1.7721		2.6568	3.1438	1.7680	1.0962	2.8207	3.0856	2.1869	2.7396	2.5854	3.8291
H4	1.7721	3.8337	2.6568		1.7680	3.1438	2.8207	1.0962	3.0856	2.1869	2.7396	2.5854	3.8291
H5	1.7718	3.7689	3.1438	1.7680		2.5437	2.7685	1.0943	2.5421	2.1757	3.4484	3.7960	4.3770
H6	3.7689	1.7718	1.7680	3.1438	2.5437		1.0943	2.7685	2.5421	2.1757	3.4484	3.7960	4.3770
C7	3.5009	1.0940	1.0962	2.8207	2.7685	1.0943		2.5424	2.1702	1.5383	2.4917	2.7983	3.4447
C8	1.0940	3.5009	2.8207	1.0962	1.0943	2.7685	2.5424		2.1702	1.5383	2.4917	2.7983	3.4447
H9	2.4988	2.4988	3.0856	3.0856	2.5421	2.5421	2.1702	2.1702		1.0949	2.1126	3.0822	2.5362
C10	2.1900	2.1900	2.1869	2.1869	2.1757	2.1757	1.5383	1.5383	1.0949		1.5161	2.2143	2.4231
C11	2.7678	2.7678	2.7396	2.7396	3.4484	3.4484	2.4917	2.4917	2.1126	1.5161		1.1183	1.2033
H12	3.1736	3.1736	2.5854	2.5854	3.7960	3.7960	2.7983	2.7983	3.0822	2.2143	1.1183		2.0195
O13	3.4407	3.4407	3.8291	3.8291	4.3770	4.3770	3.4447	3.4447	2.5362	2.4231	1.2033	2.0195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.036	H1	C8	H5	108.059
H1	C8	C10	111.469	H2	C7	H3	108.036
H2	C7	H6	108.059	H2	C7	C10	111.469
H3	C7	H6	107.668	H3	C7	C10	111.127
H4	C8	H5	107.668	H4	C8	C10	111.127
H5	C8	C10	110.340	H6	C7	C10	110.340
C7	C10	C8	111.433	C7	C10	H9	109.809
C7	C10	C11	109.504	C8	C10	H9	109.809
C8	C10	C11	109.504	H9	C10	C11	106.665
C10	C11	H12	113.605	C10	C11	O13	125.429
H12	C11	O13	120.966

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

using model chemistry: G4

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	0.130
2	H	0.130
3	H	0.121
4	H	0.121
5	H	0.125
6	H	0.125
7	C	-0.398
8	C	-0.398
9	H	0.097
10	C	-0.041
11	C	0.171
12	H	0.065
13	O	-0.247

	x	y	z	Total
	-2.284	1.425	0.000	2.692
CHELPG
AIM
ESP

<r²>	134.993
(<r²>)^1/2	11.619

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

using model chemistry: G4

States and conformations

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