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	hartrees
Energy at 0K	-306.012624
Energy at 298.15K
HF Energy	-304.810074
Nuclear repulsion energy	219.665730

Atom	x (Å)	y (Å)	z (Å)
C1	-1.101	-0.375	0.000
C2	0.000	0.610	0.000
C3	1.301	0.281	0.000
C4	2.419	1.276	0.000
O5	-0.672	-1.669	0.000
O6	-2.282	-0.081	0.000
H7	-0.325	1.643	0.000
H8	1.567	-0.772	0.000
H9	2.042	2.300	0.000
H10	3.055	1.138	0.878
H11	3.055	1.138	-0.878
H12	-1.484	-2.197	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4770	2.4903	3.8883	1.3631	1.2169	2.1624	2.6971	4.1271	4.5093	4.5093	1.8616
C2	1.4770		1.3424	2.5095	2.3756	2.3840	1.0835	2.0889	2.6508	3.2224	3.2224	3.1748
C3	2.4903	1.3424		1.4969	2.7741	3.6015	2.1217	1.0854	2.1505	2.1405	2.1405	3.7281
C4	3.8883	2.5095	1.4969		4.2698	4.8931	2.7686	2.2185	1.0905	1.0930	1.0930	5.2251
O5	1.3631	2.3756	2.7741	4.2698		2.2611	3.3304	2.4119	4.8079	4.7478	4.7478	0.9688
O6	1.2169	2.3840	3.6015	4.8931	2.2611		2.6083	3.9101	4.9361	5.5444	5.5444	2.2608
H7	2.1624	1.0835	2.1217	2.7686	3.3304	2.6083		3.0677	2.4564	3.5285	3.5285	4.0113
H8	2.6971	2.0889	1.0854	2.2185	2.4119	3.9101	3.0677		3.1079	2.5757	2.5757	3.3676
H9	4.1271	2.6508	2.1505	1.0905	4.8079	4.9361	2.4564	3.1079		1.7737	1.7737	5.7144
H10	4.5093	3.2224	2.1405	1.0930	4.7478	5.5444	3.5285	2.5757	1.7737		1.7566	5.7009
H11	4.5093	3.2224	2.1405	1.0930	4.7478	5.5444	3.5285	2.5757	1.7737	1.7566		5.7009
H12	1.8616	3.1748	3.7281	5.2251	0.9688	2.2608	4.0113	3.3676	5.7144	5.7009	5.7009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.007	C1	C2	H7	114.364
C1	O5	H12	104.668	C2	C1	O5	113.470
C2	C1	O6	124.212	C2	C3	C4	124.126
C2	C3	H8	118.333	C3	C2	H7	121.629
C3	C4	H9	111.464	C3	C4	H10	110.503
C3	C4	H11	110.503	C4	C3	H8	117.541
O5	C1	O6	122.318	H9	C4	H10	108.648
H9	C4	H11	108.648	H10	C4	H11	106.939

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: MP4/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 C4H6O2 (Crotonic Acid)

using model chemistry: MP4/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)