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	hartrees
Energy at 0K	-232.348335
Energy at 298.15K	-232.356713
Nuclear repulsion energy	175.824806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3012	21.03
2	A'	3143	3001	47.07
3	A'	3101	2961	5.08
4	A'	3060	2922	17.60
5	A'	2867	2738	114.64
6	A'	1862	1778	182.65
7	A'	1517	1449	15.56
8	A'	1509	1441	8.49
9	A'	1427	1362	1.85
10	A'	1415	1351	3.75
11	A'	1311	1252	0.78
12	A'	1183	1129	0.56
13	A'	1180	1127	9.33
14	A'	934	892	18.53
15	A'	851	813	22.92
16	A'	543	518	6.43
17	A'	339	324	6.62
18	A'	324	310	0.21
19	A'	227	217	1.06
20	A"	3155	3012	14.96
21	A"	3139	2997	2.90
22	A"	3059	2921	21.46
23	A"	1496	1429	1.44
24	A"	1493	1425	1.25
25	A"	1402	1338	3.42
26	A"	1345	1284	0.97
27	A"	1145	1093	0.32
28	A"	997	952	0.23
29	A"	955	911	0.65
30	A"	930	888	1.66
31	A"	317	302	0.53
32	A"	211	201	0.08
33	A"	63	60	4.87

Atom	x (Å)	y (Å)	z (Å)
H1	0.310	0.566	2.167
H2	0.310	0.566	-2.167
H3	-1.032	1.341	-1.313
H4	-1.032	1.341	1.313
H5	0.578	2.063	1.264
H6	0.578	2.063	-1.264
C7	0.038	1.113	-1.262
C8	0.038	1.113	1.262
H9	1.425	0.032	0.000
C10	0.369	0.316	0.000
C11	-0.428	-0.965	0.000
H12	-1.534	-0.810	0.000
O13	0.038	-2.078	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3348	3.8096	1.7697	1.7687	3.7534	3.4840	1.0921	2.4948	2.1826	2.7547	3.1610	3.4300
H2	4.3348		1.7697	3.8096	3.7534	1.7687	1.0921	3.4840	2.4948	2.1826	2.7547	3.1610	3.4300
H3	3.8096	1.7697		2.6256	3.1230	1.7649	1.0945	2.7978	3.0772	2.1759	2.7210	2.5690	3.8151
H4	1.7697	3.8096	2.6256		1.7649	3.1230	2.7978	1.0945	3.0772	2.1759	2.7210	2.5690	3.8151
H5	1.7687	3.7534	3.1230	1.7649		2.5283	2.7527	1.0925	2.5377	2.1667	3.4322	3.7829	4.3635
H6	3.7534	1.7687	1.7649	3.1230	2.5283		1.0925	2.7527	2.5377	2.1667	3.4322	3.7829	4.3635
C7	3.4840	1.0921	1.0945	2.7978	2.7527	1.0925		2.5250	2.1648	1.5295	2.4761	2.7861	3.4322
C8	1.0921	3.4840	2.7978	1.0945	1.0925	2.7527	2.5250		2.1648	1.5295	2.4761	2.7861	3.4322
H9	2.4948	2.4948	3.0772	3.0772	2.5377	2.5377	2.1648	2.1648		1.0935	2.1043	3.0759	2.5253
C10	2.1826	2.1826	2.1759	2.1759	2.1667	2.1667	1.5295	1.5295	1.0935		1.5086	2.2105	2.4168
C11	2.7547	2.7547	2.7210	2.7210	3.4322	3.4322	2.4761	2.4761	2.1043	1.5086		1.1163	1.2067
H12	3.1610	3.1610	2.5690	2.5690	3.7829	3.7829	2.7861	2.7861	3.0759	2.2105	1.1163		2.0195
O13	3.4300	3.4300	3.8151	3.8151	4.3635	4.3635	3.4322	3.4322	2.5253	2.4168	1.2067	2.0195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.056	H1	C8	H5	108.112
H1	C8	C10	111.633	H2	C7	H3	108.056
H2	C7	H6	108.112	H2	C7	C10	111.633
H3	C7	H6	107.604	H3	C7	C10	110.950
H4	C8	H5	107.604	H4	C8	C10	110.950
H5	C8	C10	110.342	H6	C7	C10	110.342
C7	C10	C8	111.265	C7	C10	H9	110.131
C7	C10	C11	109.176	C8	C10	H9	110.131
C8	C10	C11	109.176	H9	C10	C11	106.848
C10	C11	H12	113.889	C10	C11	O13	125.399
H12	C11	O13	120.712

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

using model chemistry: B1B95/6-31G**

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	0.138
2	H	0.138
3	H	0.124
4	H	0.124
5	H	0.133
6	H	0.133
7	C	-0.366
8	C	-0.366
9	H	0.143
10	C	-0.185
11	C	0.309
12	H	0.068
13	O	-0.394

	x	y	z	Total
	-0.434	2.736	0.000	2.770
CHELPG
AIM
ESP

	x	y	z
x	6.321	-0.113	0.000
y	-0.113	7.588	0.000
z	0.000	0.000	6.168

<r²>	133.942
(<r²>)^1/2	11.573

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

using model chemistry: B1B95/6-31G**

States and conformations

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