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	hartrees
Energy at 0K	-192.873069
Energy at 298.15K	-192.879456
HF Energy	-192.031487
Nuclear repulsion energy	119.164292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3174	16.62
2	A'	3097	3097	13.85
3	A'	3074	3074	23.62
4	A'	2978	2978	99.52
5	A'	1880	1880	138.58
6	A'	1523	1523	7.94
7	A'	1480	1480	10.61
8	A'	1455	1455	15.67
9	A'	1438	1438	2.72
10	A'	1397	1397	7.34
11	A'	1137	1137	12.95
12	A'	1021	1021	0.67
13	A'	882	882	19.34
14	A'	684	684	8.28
15	A'	261	261	8.50
16	A"	3175	3175	17.54
17	A"	3104	3104	7.37
18	A"	1517	1517	6.96
19	A"	1309	1309	0.35
20	A"	1174	1174	0.61
21	A"	919	919	1.01
22	A"	685	685	2.72
23	A"	235	235	0.69
24	A"	141	141	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.448	0.000
C2	0.000	0.912	0.000
C3	-0.995	-0.214	0.000
O4	-0.704	-1.376	0.000
H5	2.120	1.298	0.000
H6	1.654	-0.160	0.875
H7	1.654	-0.160	-0.875
H8	-0.223	1.535	0.867
H9	-0.223	1.535	-0.867
H10	-2.052	0.093	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5187	2.5293	2.8196	1.0852	1.0851	1.0851	2.1725	2.1725	3.5163
C2	1.5187		1.5030	2.3943	2.1547	2.1563	2.1563	1.0908	1.0908	2.2097
C3	2.5293	1.5030		1.1979	3.4629	2.7906	2.7906	2.0995	2.0995	1.1011
O4	2.8196	2.3943	1.1979		3.8896	2.7942	2.7942	3.0755	3.0755	1.9944
H5	1.0852	2.1547	3.4629	3.8896		1.7629	1.7629	2.5094	2.5094	4.3428
H6	1.0851	2.1563	2.7906	2.7942	1.7629		1.7498	2.5287	3.0708	3.8168
H7	1.0851	2.1563	2.7906	2.7942	1.7629	1.7498		3.0708	2.5287	3.8168
H8	2.1725	1.0908	2.0995	3.0755	2.5094	2.5287	3.0708		1.7347	2.4853
H9	2.1725	1.0908	2.0995	3.0755	2.5094	3.0708	2.5287	1.7347		2.4853
H10	3.5163	2.2097	1.1011	1.9944	4.3428	3.8168	3.8168	2.4853	2.4853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.659	C1	C2	H8	111.668
C1	C2	H9	111.668	C2	C1	H5	110.581
C2	C1	H6	110.715	C2	C1	H7	110.715
C2	C3	O4	124.477	C2	C3	H10	115.239
C3	C2	H8	107.005	C3	C2	H9	107.005
O4	C3	H10	120.283	H5	C1	H6	108.635
H5	C1	H7	108.635	H6	C1	H7	107.466
H8	C2	H9	105.337

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP3=FULL/Def2TZVPP

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: MP3=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)