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	hartrees
Energy at 0K	-231.712663
Energy at 298.15K	-231.721196
HF Energy	-230.984179
Nuclear repulsion energy	175.400708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2991	24.97
2	A'	3177	2982	45.19
3	A'	3132	2939	4.81
4	A'	3098	2908	14.59
5	A'	2966	2784	88.41
6	A'	1888	1772	137.51
7	A'	1569	1473	17.26
8	A'	1564	1468	6.87
9	A'	1482	1391	3.11
10	A'	1467	1377	3.94
11	A'	1367	1283	0.85
12	A'	1229	1154	0.16
13	A'	1222	1147	9.01
14	A'	967	908	14.52
15	A'	875	821	18.79
16	A'	560	526	7.23
17	A'	363	341	7.94
18	A'	341	320	0.18
19	A'	242	227	0.85
20	A"	3186	2990	12.41
21	A"	3172	2978	4.34
22	A"	3096	2906	18.61
23	A"	1552	1457	2.87
24	A"	1548	1453	0.39
25	A"	1460	1371	5.33
26	A"	1398	1312	0.53
27	A"	1183	1110	0.77
28	A"	1022	959	0.44
29	A"	982	922	0.47
30	A"	960	901	1.13
31	A"	338	317	0.77
32	A"	221	208	0.04
33	A"	61	57	6.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	0.555	2.170
H2	0.299	0.555	-2.170
H3	-1.025	1.366	-1.311
H4	-1.025	1.366	1.311
H5	0.605	2.055	1.275
H6	0.605	2.055	-1.275
C7	0.041	1.117	-1.267
C8	0.041	1.117	1.267
H9	1.418	0.024	0.000
C10	0.362	0.315	0.000
C11	-0.438	-0.967	0.000
H12	-1.542	-0.831	0.000
O13	0.041	-2.080	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3397	3.8122	1.7749	1.7732	3.7702	3.4926	1.0942	2.4981	2.1840	2.7511	3.1652	3.4231
H2	4.3397		1.7749	3.8122	3.7702	1.7732	1.0942	3.4926	2.4981	2.1840	2.7511	3.1652	3.4231
H3	3.8122	1.7749		2.6229	3.1344	1.7702	1.0962	2.8019	3.0806	2.1794	2.7408	2.6107	3.8387
H4	1.7749	3.8122	2.6229		1.7702	3.1344	2.8019	1.0962	3.0806	2.1794	2.7408	2.6107	3.8387
H5	1.7732	3.7702	3.1344	1.7702		2.5510	2.7684	1.0942	2.5321	2.1711	3.4423	3.8164	4.3640
H6	3.7702	1.7732	1.7702	3.1344	2.5510		1.0942	2.7684	2.5321	2.1711	3.4423	3.8164	4.3640
C7	3.4926	1.0942	1.0962	2.8019	2.7684	1.0942		2.5350	2.1671	1.5340	2.4863	2.8122	3.4395
C8	1.0942	3.4926	2.8019	1.0962	1.0942	2.7684	2.5350		2.1671	1.5340	2.4863	2.8122	3.4395
H9	2.4981	2.4981	3.0806	3.0806	2.5321	2.5321	2.1671	2.1671		1.0951	2.1038	3.0805	2.5146
C10	2.1840	2.1840	2.1794	2.1794	2.1711	2.1711	1.5340	1.5340	1.0951		1.5112	2.2220	2.4165
C11	2.7511	2.7511	2.7408	2.7408	3.4423	3.4423	2.4863	2.4863	2.1038	1.5112		1.1122	1.2114
H12	3.1652	3.1652	2.6107	2.6107	3.8164	3.8164	2.8122	2.8122	3.0805	2.2220	1.1122		2.0161
O13	3.4231	3.4231	3.8387	3.8387	4.3640	4.3640	3.4395	3.4395	2.5146	2.4165	1.2114	2.0161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.257	H1	C8	H5	108.241
H1	C8	C10	111.297	H2	C7	H3	108.257
H2	C7	H6	108.241	H2	C7	C10	111.297
H3	C7	H6	107.835	H3	C7	C10	110.820
H4	C8	H5	107.835	H4	C8	C10	110.820
H5	C8	C10	110.277	H6	C7	C10	110.277
C7	C10	C8	111.436	C7	C10	H9	109.904
C7	C10	C11	109.462	C8	C10	H9	109.904
C8	C10	C11	109.462	H9	C10	C11	106.549
C10	C11	H12	114.915	C10	C11	O13	124.771
H12	C11	O13	120.314

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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