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	hartrees
Energy at 0K	-192.568516
Energy at 298.15K	-192.574915
HF Energy	-191.965855
Nuclear repulsion energy	117.985789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3048	15.67
2	A'	3100	2953	15.12
3	A'	3073	2927	23.03
4	A'	2946	2806	146.30
5	A'	1790	1705	94.94
6	A'	1498	1427	7.37
7	A'	1453	1384	9.38
8	A'	1422	1355	10.73
9	A'	1408	1341	4.76
10	A'	1372	1307	7.22
11	A'	1129	1075	11.76
12	A'	1012	964	1.04
13	A'	887	844	20.09
14	A'	673	641	6.01
15	A'	263	250	7.92
16	A"	3201	3049	15.56
17	A"	3120	2971	8.97
18	A"	1494	1423	6.50
19	A"	1282	1221	0.32
20	A"	1146	1092	0.39
21	A"	903	860	1.82
22	A"	679	646	2.76
23	A"	252	240	0.27
24	A"	146	139	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.445	0.000
C2	0.000	0.924	0.000
C3	-1.002	-0.210	0.000
O4	-0.700	-1.391	0.000
H5	2.145	1.297	0.000
H6	1.651	-0.175	0.887
H7	1.651	-0.175	-0.887
H8	-0.224	1.559	0.879
H9	-0.224	1.559	-0.879
H10	-2.076	0.110	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5254	2.5357	2.8260	1.1012	1.1012	1.1012	2.1931	2.1931	3.5405
C2	1.5254		1.5130	2.4190	2.1775	2.1733	2.1733	1.1074	1.1074	2.2305
C3	2.5357	1.5130		1.2193	3.4892	2.7977	2.7977	2.1231	2.1231	1.1212
O4	2.8260	2.4190	1.2193		3.9147	2.7920	2.7920	3.1153	3.1153	2.0363
H5	1.1012	2.1775	3.4892	3.9147		1.7886	1.7886	2.5404	2.5404	4.3856
H6	1.1012	2.1733	2.7977	2.7920	1.7886		1.7739	2.5543	3.1055	3.8426
H7	1.1012	2.1733	2.7977	2.7920	1.7886	1.7739		3.1055	2.5543	3.8426
H8	2.1931	1.1074	2.1231	3.1153	2.5404	2.5543	3.1055		1.7586	2.5114
H9	2.1931	1.1074	2.1231	3.1153	2.5404	3.1055	2.5543	1.7586		2.5114
H10	3.5405	2.2305	1.1212	2.0363	4.3856	3.8426	3.8426	2.5114	2.5114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.138	C1	C2	H8	111.832
C1	C2	H9	111.832	C2	C1	H5	110.963
C2	C1	H6	110.628	C2	C1	H7	110.628
C2	C3	O4	124.231	C2	C3	H10	114.905
C3	C2	H8	107.220	C3	C2	H9	107.220
O4	C3	H10	120.865	H5	C1	H6	108.605
H5	C1	H7	108.605	H6	C1	H7	107.305
H8	C2	H9	105.127

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)