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	hartrees
Energy at 0K	-192.714303
Energy at 298.15K	-192.720719
HF Energy	-192.001455
Nuclear repulsion energy	118.533809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3026	17.71
2	A'	3099	2939	15.55
3	A'	3073	2915	21.37
4	A'	2948	2797	141.25
5	A'	1786	1695	95.54
6	A'	1520	1442	7.83
7	A'	1474	1398	10.34
8	A'	1441	1367	13.23
9	A'	1426	1353	2.45
10	A'	1384	1313	10.83
11	A'	1137	1079	12.89
12	A'	1019	966	1.03
13	A'	883	837	20.23
14	A'	679	644	6.08
15	A'	265	251	7.92
16	A"	3191	3027	18.71
17	A"	3115	2955	8.79
18	A"	1517	1439	7.26
19	A"	1296	1230	0.44
20	A"	1159	1099	0.58
21	A"	914	867	1.47
22	A"	683	648	2.68
23	A"	251	238	0.26
24	A"	144	137	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	0.446	0.000
C2	0.000	0.920	0.000
C3	-0.998	-0.211	0.000
O4	-0.700	-1.386	0.000
H5	2.132	1.295	0.000
H6	1.648	-0.168	0.880
H7	1.648	-0.168	-0.880
H8	-0.222	1.547	0.874
H9	-0.222	1.547	-0.874
H10	-2.064	0.103	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5212	2.5304	2.8214	1.0921	1.0917	1.0917	2.1808	2.1808	3.5264
C2	1.5212		1.5083	2.4102	2.1651	2.1616	2.1616	1.0980	1.0980	2.2203
C3	2.5304	1.5083		1.2128	3.4739	2.7886	2.7886	2.1106	2.1106	1.1110
O4	2.8214	2.4102	1.2128		3.9003	2.7875	2.7875	3.0976	3.0976	2.0191
H5	1.0921	2.1651	3.4739	3.9003		1.7746	1.7746	2.5239	2.5239	4.3628
H6	1.0917	2.1616	2.7886	2.7875	1.7746		1.7594	2.5370	3.0839	3.8242
H7	1.0917	2.1616	2.7886	2.7875	1.7746	1.7594		3.0839	2.5370	3.8242
H8	2.1808	1.0980	2.1106	3.0976	2.5239	2.5370	3.0839		1.7472	2.4987
H9	2.1808	1.0980	2.1106	3.0976	2.5239	3.0839	2.5370	1.7472		2.4987
H10	3.5264	2.2203	1.1110	2.0191	4.3628	3.8242	3.8242	2.4987	2.4987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.282	C1	C2	H8	111.721
C1	C2	H9	111.721	C2	C1	H5	110.821
C2	C1	H6	110.563	C2	C1	H7	110.563
C2	C3	O4	124.332	C2	C3	H10	115.076
C3	C2	H8	107.109	C3	C2	H9	107.109
O4	C3	H10	120.592	H5	C1	H6	108.706
H5	C1	H7	108.706	H6	C1	H7	107.386
H8	C2	H9	105.438

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)