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	hartrees
Energy at 0K	-192.810681
Energy at 298.15K
HF Energy	-192.025616
Nuclear repulsion energy	118.617883

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	0.451	0.000
C2	0.000	0.910	0.000
C3	-1.004	-0.210	0.000
O4	-0.709	-1.385	0.000
H5	2.130	1.307	0.000
H6	1.674	-0.156	0.878
H7	1.674	-0.156	-0.878
H8	-0.219	1.544	0.867
H9	-0.219	1.544	-0.867
H10	-2.068	0.086	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5246	2.5454	2.8367	1.0914	1.0896	1.0896	2.1782	2.1782	3.5401
C2	1.5246		1.5044	2.4020	2.1669	2.1701	2.1701	1.0964	1.0964	2.2258
C3	2.5454	1.5044		1.2116	3.4825	2.8192	2.8192	2.1085	2.1085	1.1036
O4	2.8367	2.4020	1.2116		3.9126	2.8214	2.8214	3.0937	3.0937	2.0023
H5	1.0914	2.1669	3.4825	3.9126		1.7661	1.7661	2.5151	2.5151	4.3718
H6	1.0896	2.1701	2.8192	2.8214	1.7661		1.7559	2.5440	3.0852	3.8509
H7	1.0896	2.1701	2.8192	2.8214	1.7661	1.7559		3.0852	2.5440	3.8509
H8	2.1782	1.0964	2.1085	3.0937	2.5151	2.5440	3.0852		1.7348	2.5093
H9	2.1782	1.0964	2.1085	3.0937	2.5151	3.0852	2.5440	1.7348		2.5093
H10	3.5401	2.2258	1.1036	2.0023	4.3718	3.8509	3.8509	2.5093	2.5093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.351	C1	C2	H8	111.371
C1	C2	H9	111.371	C2	C1	H5	110.769
C2	C1	H6	111.134	C2	C1	H7	111.134
C2	C3	O4	123.997	C2	C3	H10	116.336
C3	C2	H8	107.294	C3	C2	H9	107.294
O4	C3	H10	119.667	H5	C1	H6	108.148
H5	C1	H7	108.148	H6	C1	H7	107.365
H8	C2	H9	104.585

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/aug-cc-pVTZ

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: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)