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	hartrees
Energy at 0K	-268.334502
Energy at 298.15K
HF Energy	-267.985259
Nuclear repulsion energy	178.620404

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	-0.594	-0.812	0.000
C3	0.454	-1.911	0.000
O4	-0.964	1.522	0.000
O5	1.175	0.839	0.000
H6	-1.250	-0.883	0.869
H7	-1.250	-0.883	-0.869
H8	-0.025	-2.888	0.000
H9	1.092	-1.841	-0.877
H10	1.092	-1.841	0.877
H11	-0.508	2.376	0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11
C1		1.5033	2.5212	1.3558	1.2058	2.1034	2.1034	3.4566	2.7869	2.7869	1.8773
C2	1.5033		1.5186	2.3637	2.4199	1.0906	1.0906	2.1521	2.1611	2.1611	3.1892
C3	2.5212	1.5186		3.7147	2.8430	2.1710	2.1710	1.0877	1.0870	1.0870	4.3937
O4	1.3558	2.3637	3.7147		2.2456	2.5735	2.5735	4.5089	4.0381	4.0381	0.9674
O5	1.2058	2.4199	2.8430	2.2456		3.0983	3.0983	3.9151	2.8204	2.8204	2.2797
H6	2.1034	1.0906	2.1710	2.5735	3.0983		1.7373	2.5045	3.0738	2.5301	3.4533
H7	2.1034	1.0906	2.1710	2.5735	3.0983	1.7373		2.5045	2.5301	3.0738	3.4533
H8	3.4566	2.1521	1.0877	4.5089	3.9151	2.5045	2.5045		1.7647	1.7647	5.2858
H9	2.7869	2.1611	1.0870	4.0381	2.8204	3.0738	2.5301	1.7647		1.7539	4.5945
H10	2.7869	2.1611	1.0870	4.0381	2.8204	2.5301	3.0738	1.7647	1.7539		4.5945
H11	1.8773	3.1892	4.3937	0.9674	2.2797	3.4533	3.4533	5.2858	4.5945	4.5945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.085	C1	C2	H6	107.295
C1	C2	H7	107.295	C1	O4	H11	106.615
C2	C1	O4	111.420	C2	C1	O5	126.216
C2	C3	H8	110.234	C2	C3	H9	110.994
C2	C3	H10	110.994	C3	C2	H6	111.576
C3	C2	H7	111.576	O4	C1	O5	122.364
H6	C2	H7	105.598	H8	C3	H9	108.482
H8	C3	H10	108.482	H9	C3	H10	107.556

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

using model chemistry: B2PLYP=FULL/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 CH3CH2COOH (Propanoic Acid)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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