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	hartrees
Energy at 0K	-42.621883
Energy at 298.15K	-42.630242
HF Energy	-42.181254
Nuclear repulsion energy	95.896923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3031	58.30
2	A'	3132	3026	122.17
3	A'	3094	2990	5.25
4	A'	3024	2922	32.61
5	A'	2967	2867	120.99
6	A'	1586	1532	77.67
7	A'	1533	1481	10.60
8	A'	1530	1479	12.07
9	A'	1457	1408	3.10
10	A'	1398	1351	1.25
11	A'	1341	1296	3.59
12	A'	1218	1177	1.31
13	A'	1201	1161	4.00
14	A'	943	911	17.40
15	A'	843	815	17.59
16	A'	524	507	5.55
17	A'	339	328	9.03
18	A'	326	315	0.45
19	A'	223	216	0.90
20	A"	3134	3028	24.85
21	A"	3124	3019	9.18
22	A"	3024	2922	43.80
23	A"	1521	1470	3.85
24	A"	1515	1464	0.07
25	A"	1440	1392	5.73
26	A"	1369	1323	1.00
27	A"	1146	1108	4.99
28	A"	994	960	0.58
29	A"	955	923	0.76
30	A"	935	903	2.66
31	A"	316	306	1.37
32	A"	198	191	0.01
33	A"	70	67	8.67

Atom	x (Å)	y (Å)	z (Å)
H1	-0.242	0.597	2.214
H2	-0.242	0.597	-2.214
H3	-1.758	0.170	-1.333
H4	-1.758	0.170	1.333
H5	-1.145	1.864	1.306
H6	-1.145	1.864	-1.306
C7	-0.838	0.796	-1.299
C8	-0.838	0.796	1.299
H9	0.931	1.098	0.000
C10	0.000	0.489	0.000
C11	0.434	-0.993	0.000
H12	-0.398	-1.745	0.000
O13	1.651	-1.393	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.4290	3.8814	1.8045	1.8015	3.8486	3.5688	1.1108	2.5554	2.2303	2.8086	3.2272	3.5281
H2	4.4290		1.8045	3.8814	3.8486	1.8015	1.1108	3.5688	2.5554	2.2303	2.8086	3.2272	3.5281
H3	3.8814	1.8045		2.6664	3.1947	1.8009	1.1128	2.8571	3.1411	2.2290	2.8169	2.7011	3.9799
H4	1.8045	3.8814	2.6664		1.8009	3.1947	2.8571	1.1128	3.1411	2.2290	2.8169	2.7011	3.9799
H5	1.8015	3.8486	3.1947	1.8009		2.6115	2.8313	1.1109	2.5693	2.2146	3.5153	3.9098	4.4864
H6	3.8486	1.8015	1.8009	3.1947	2.6115		1.1109	2.8313	2.5693	2.2146	3.5153	3.9098	4.4864
C7	3.5688	1.1108	1.1128	2.8571	2.8313	1.1109		2.5971	2.2151	1.5756	2.5503	2.8875	3.5599
C8	1.1108	3.5688	2.8571	1.1128	1.1109	2.8313	2.5971		2.2151	1.5756	2.5503	2.8875	3.5599
H9	2.5554	2.5554	3.1411	3.1411	2.5693	2.5693	2.2151	2.2151		1.1121	2.1486	3.1383	2.5928
C10	2.2303	2.2303	2.2290	2.2290	2.2146	2.2146	1.5756	1.5756	1.1121		1.5444	2.2699	2.5039
C11	2.8086	2.8086	2.8169	2.8169	3.5153	3.5153	2.5503	2.5503	2.1486	1.5444		1.1221	1.2808
H12	3.2272	3.2272	2.7011	2.7011	3.9098	3.9098	2.8875	2.8875	3.1383	2.2699	1.1221		2.0789
O13	3.5281	3.5281	3.9799	3.9799	4.4864	4.4864	3.5599	3.5599	2.5928	2.5039	1.2808	2.0789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.492	H1	C8	H5	108.366
H1	C8	C10	111.060	H2	C7	H3	108.492
H2	C7	H6	108.366	H2	C7	C10	111.060
H3	C7	H6	108.159	H3	C7	C10	110.843
H4	C8	H5	108.159	H4	C8	C10	110.843
H5	C8	C10	109.835	H6	C7	C10	109.835
C7	C10	C8	111.011	C7	C10	H9	109.806
C7	C10	C11	109.650	C8	C10	H9	109.806
C8	C10	C11	109.650	H9	C10	C11	106.826
C10	C11	H12	115.789	C10	C11	O13	124.557
H12	C11	O13	119.655

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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