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	hartrees
Energy at 0K	-231.046193
Energy at 298.15K	-231.054935
Nuclear repulsion energy	176.467721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	2939	65.33
2	A'	3231	2935	76.93
3	A'	3201	2908	1.93
4	A'	3161	2872	25.30
5	A'	3056	2776	96.46
6	A'	2007	1824	263.12
7	A'	1627	1478	15.23
8	A'	1621	1472	4.84
9	A'	1547	1406	1.17
10	A'	1535	1395	8.76
11	A'	1436	1304	3.45
12	A'	1284	1167	1.33
13	A'	1278	1161	11.50
14	A'	991	900	12.36
15	A'	898	816	18.37
16	A'	581	528	9.38
17	A'	381	346	10.01
18	A'	353	321	0.12
19	A'	252	229	0.98
20	A"	3231	2935	18.50
21	A"	3217	2922	12.82
22	A"	3156	2867	31.06
23	A"	1609	1461	1.84
24	A"	1604	1457	0.67
25	A"	1525	1386	2.87
26	A"	1463	1329	0.86
27	A"	1243	1130	0.60
28	A"	1058	961	0.16
29	A"	1038	943	0.84
30	A"	1002	910	0.50
31	A"	353	320	0.82
32	A"	224	203	0.01
33	A"	71	65	9.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.293	0.552	2.163
H2	0.293	0.552	-2.163
H3	-1.017	1.368	-1.318
H4	-1.017	1.368	1.318
H5	0.604	2.039	1.283
H6	0.604	2.039	-1.283
C7	0.040	1.112	-1.269
C8	0.040	1.112	1.269
H9	1.407	0.033	0.000
C10	0.359	0.313	0.000
C11	-0.431	-0.975	0.000
H12	-1.526	-0.846	0.000
O13	0.040	-2.060	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3261	3.8072	1.7592	1.7561	3.7659	3.4863	1.0856	2.4880	2.1772	2.7448	3.1527	3.4003
H2	4.3261		1.7592	3.8072	3.7659	1.7561	1.0856	3.4863	2.4880	2.1772	2.7448	3.1527	3.4003
H3	3.8072	1.7592		2.6351	3.1366	1.7545	1.0875	2.8050	3.0647	2.1776	2.7507	2.6261	3.8207
H4	1.7592	3.8072	2.6351		1.7545	3.1366	2.8050	1.0875	3.0647	2.1776	2.7507	2.6261	3.8207
H5	1.7561	3.7659	3.1366	1.7545		2.5653	2.7724	1.0852	2.5127	2.1646	3.4354	3.8086	4.3316
H6	3.7659	1.7561	1.7545	3.1366	2.5653		1.0852	2.7724	2.5127	2.1646	3.4354	3.8086	4.3316
C7	3.4863	1.0856	1.0875	2.8050	2.7724	1.0852		2.5371	2.1552	1.5333	2.4876	2.8098	3.4163
C8	1.0856	3.4863	2.8050	1.0875	1.0852	2.7724	2.5371		2.1552	1.5333	2.4876	2.8098	3.4163
H9	2.4880	2.4880	3.0647	3.0647	2.5127	2.5127	2.1552	2.1552		1.0848	2.0972	3.0620	2.5003
C10	2.1772	2.1772	2.1776	2.1776	2.1646	2.1646	1.5333	1.5333	1.0848		1.5110	2.2126	2.3937
C11	2.7448	2.7448	2.7507	2.7507	3.4354	3.4354	2.4876	2.4876	2.0972	1.5110		1.1017	1.1824
H12	3.1527	3.1527	2.6261	2.6261	3.8086	3.8086	2.8098	2.8098	3.0620	2.2126	1.1017		1.9803
O13	3.4003	3.4003	3.8207	3.8207	4.3316	4.3316	3.4163	3.4163	2.5003	2.3937	1.1824	1.9803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.098	H1	C8	H5	107.989
H1	C8	C10	111.325	H2	C7	H3	108.098
H2	C7	H6	107.989	H2	C7	C10	111.325
H3	C7	H6	107.711	H3	C7	C10	111.236
H4	C8	H5	107.711	H4	C8	C10	111.236
H5	C8	C10	110.342	H6	C7	C10	110.342
C7	C10	C8	111.649	C7	C10	H9	109.623
C7	C10	C11	109.594	C8	C10	H9	109.623
C8	C10	C11	109.594	H9	C10	C11	106.628
C10	C11	H12	114.840	C10	C11	O13	124.980
H12	C11	O13	120.180

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
1	H	0.108
2	H	0.108
3	H	0.092
4	H	0.092
5	H	0.104
6	H	0.104
7	C	-0.237
8	C	-0.237
9	H	0.126
10	C	-0.264
11	C	0.322
12	H	0.057
13	O	-0.375

	x	y	z	Total
	-0.650	3.008	0.000	3.078
CHELPG
AIM
ESP

	x	y	z
x	6.306	-0.203	0.000
y	-0.203	7.397	0.000
z	0.000	0.000	6.281

<r²>	134.150
(<r²>)^1/2	11.582

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-)