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	hartrees
Energy at 0K	-192.685836
Energy at 298.15K
HF Energy	-191.976101
Nuclear repulsion energy	117.369941

Atom	x (Å)	y (Å)	z (Å)
C1	1.459	0.456	0.000
C2	0.000	0.926	0.000
C3	-1.006	-0.212	0.000
O4	-0.708	-1.404	0.000
H5	2.144	1.320	0.000
H6	1.669	-0.160	0.889
H7	1.669	-0.160	-0.889
H8	-0.229	1.557	0.882
H9	-0.229	1.557	-0.882
H10	-2.081	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5327	2.5537	2.8561	1.1022	1.1021	1.1021	2.1997	2.1997	3.5582
C2	1.5327		1.5191	2.4358	2.1798	2.1806	2.1806	1.1084	1.1084	2.2391
C3	2.5537	1.5191		1.2288	3.5025	2.8185	2.8185	2.1242	2.1242	1.1204
O4	2.8561	2.4358	1.2288		3.9439	2.8256	2.8256	3.1270	3.1270	2.0379
H5	1.1022	2.1798	3.5025	3.9439		1.7910	1.7910	2.5427	2.5427	4.3977
H6	1.1021	2.1806	2.8185	2.8256	1.7910		1.7779	2.5594	3.1124	3.8627
H7	1.1021	2.1806	2.8185	2.8256	1.7910	1.7779		3.1124	2.5594	3.8627
H8	2.1997	1.1084	2.1242	3.1270	2.5427	2.5594	3.1124		1.7641	2.5160
H9	2.1997	1.1084	2.1242	3.1270	2.5427	3.1124	2.5594	1.7641		2.5160
H10	3.5582	2.2391	1.1204	2.0379	4.3977	3.8627	3.8627	2.5160	2.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.602	C1	C2	H8	111.787
C1	C2	H9	111.787	C2	C1	H5	110.575
C2	C1	H6	110.644	C2	C1	H7	110.644
C2	C3	O4	124.516	C2	C3	H10	115.225
C3	C2	H8	106.849	C3	C2	H9	106.849
O4	C3	H10	120.259	H5	C1	H6	108.681
H5	C1	H7	108.681	H6	C1	H7	107.527
H8	C2	H9	105.462

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP4=FULL/daug-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: MP4=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)