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	hartrees
Energy at 0K	-267.792424
Energy at 298.15K
HF Energy	-266.886104
Nuclear repulsion energy	176.908893

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.572	0.000
C2	-0.608	-0.819	0.000
C3	0.456	-1.924	0.000
O4	-0.969	1.540	0.000
O5	1.190	0.837	0.000
H6	-1.268	-0.888	0.884
H7	-1.268	-0.888	-0.884
H8	-0.027	-2.916	0.000
H9	1.101	-1.845	-0.891
H10	1.101	-1.845	0.891
H11	-0.496	2.391	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5176	2.5364	1.3701	1.2192	2.1259	2.1259	3.4872	2.8012	2.8012	1.8856
C2	1.5176		1.5336	2.3868	2.4442	1.1053	1.1053	2.1757	2.1833	2.1833	3.2116
C3	2.5364	1.5336		3.7455	2.8562	2.1969	2.1969	1.1032	1.1026	1.1026	4.4180
O4	1.3701	2.3868	3.7455		2.2705	2.6014	2.6014	4.5545	4.0669	4.0669	0.9727
O5	1.2192	2.4442	2.8562	2.2705		3.1303	3.1303	3.9446	2.8275	2.8275	2.2931
H6	2.1259	1.1053	2.1969	2.6014	3.1303		1.7670	2.5366	3.1110	2.5554	3.4822
H7	2.1259	1.1053	2.1969	2.6014	3.1303	1.7670		2.5366	2.5554	3.1110	3.4822
H8	3.4872	2.1757	1.1032	4.5545	3.9446	2.5366	2.5366		1.7918	1.7918	5.3270
H9	2.8012	2.1833	1.1026	4.0669	2.8275	3.1110	2.5554	1.7918		1.7818	4.6139
H10	2.8012	2.1833	1.1026	4.0669	2.8275	2.5554	3.1110	1.7918	1.7818		4.6139
H11	1.8856	3.2116	4.4180	0.9727	2.2931	3.4822	3.4822	5.3270	4.6139	4.6139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.460	C1	C2	H6	107.248
C1	C2	H7	107.248	C1	O4	H11	105.947
C2	C1	O4	111.392	C2	C1	O5	126.176
C2	C3	H8	110.135	C2	C3	H9	110.774
C2	C3	H10	110.774	C3	C2	H6	111.695
C3	C2	H7	111.695	O4	C1	O5	122.431
H6	C2	H7	106.139	H8	C3	H9	108.640
H8	C3	H10	108.640	H9	C3	H10	107.803

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)

using model chemistry: CCSD(T)=FULL/aug-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 CH3CH2COOH (Propanoic Acid)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂COOH (Propanoic Acid)