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	hartrees
Energy at 0K	-191.275474
Energy at 298.15K	-191.281895
HF Energy	-190.874025
Nuclear repulsion energy	117.276289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3033	17.07
2	A'	3104	2962	12.68
3	A'	3078	2938	14.13
4	A'	2964	2829	132.40
5	A'	1643	1568	27.71
6	A'	1599	1526	5.37
7	A'	1556	1485	18.88
8	A'	1503	1434	7.87
9	A'	1459	1393	3.83
10	A'	1390	1327	10.96
11	A'	1132	1081	18.78
12	A'	1026	979	2.29
13	A'	848	809	18.45
14	A'	688	657	2.60
15	A'	275	263	9.27
16	A"	3181	3036	18.89
17	A"	3113	2972	6.52
18	A"	1603	1530	6.45
19	A"	1347	1286	0.34
20	A"	1200	1146	0.75
21	A"	949	906	1.54
22	A"	728	695	5.59
23	A"	238	228	0.46
24	A"	132	126	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.416	0.000
C2	0.000	0.952	0.000
C3	-1.012	-0.189	0.000
O4	-0.697	-1.400	0.000
H5	2.167	1.241	0.000
H6	1.620	-0.205	0.883
H7	1.620	-0.205	-0.883
H8	-0.191	1.579	0.882
H9	-0.191	1.579	-0.882
H10	-2.069	0.132	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5438	2.5331	2.8101	1.0939	1.0934	1.0934	2.1943	2.1943	3.5284
C2	1.5438		1.5246	2.4522	2.1859	2.1774	2.1774	1.0989	1.0989	2.2255
C3	2.5331	1.5246		1.2510	3.4852	2.7758	2.7758	2.1393	2.1393	1.1047
O4	2.8101	2.4522	1.2510		3.8950	2.7520	2.7520	3.1472	3.1472	2.0560
H5	1.0939	2.1859	3.4852	3.8950		1.7804	1.7804	2.5395	2.5395	4.3785
H6	1.0934	2.1774	2.7758	2.7520	1.7804		1.7667	2.5414	3.0944	3.8078
H7	1.0934	2.1774	2.7758	2.7520	1.7804	1.7667		3.0944	2.5414	3.8078
H8	2.1943	1.0989	2.1393	3.1472	2.5395	2.5414	3.0944		1.7640	2.5299
H9	2.1943	1.0989	2.1393	3.1472	2.5395	3.0944	2.5414	1.7640		2.5299
H10	3.5284	2.2255	1.1047	2.0560	4.3785	3.8078	3.8078	2.5299	2.5299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.286	C1	C2	H8	111.143
C1	C2	H9	111.143	C2	C1	H5	110.778
C2	C1	H6	110.136	C2	C1	H7	110.136
C2	C3	O4	123.839	C2	C3	H10	114.714
C3	C2	H8	108.166	C3	C2	H9	108.166
O4	C3	H10	121.447	H5	C1	H6	108.969
H5	C1	H7	108.969	H6	C1	H7	107.786
H8	C2	H9	106.757

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/3-21G

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 CH3CH2CHO (Propanal)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)