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	hartrees
Energy at 0K
Energy at 298.15K	-0.046209
HF Energy	-0.046209
Nuclear repulsion energy	102.486268

Atom	x (Å)	y (Å)	z (Å)
C1	2.362	-0.427	0.000
C2	0.904	-0.670	0.000
C3	0.000	0.313	0.000
C4	-1.449	0.018	0.000
O5	-2.290	0.890	0.000
H6	-1.751	-1.043	0.000
H7	0.300	1.369	0.000
H8	0.590	-1.723	0.000
H9	2.621	0.640	0.000
H10	2.826	-0.883	0.886
H11	2.826	-0.883	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4782	2.4757	3.8374	4.8350	4.1595	2.7347	2.1955	1.0981	1.0986	1.0986
C2	1.4782		1.3358	2.4519	3.5546	2.6816	2.1266	1.0990	2.1594	2.1268	2.1268
C3	2.4757	1.3358		1.4787	2.3613	2.2149	1.0979	2.1199	2.6413	3.1939	3.1939
C4	3.8374	2.4519	1.4787		1.2110	1.1033	2.2104	2.6813	4.1172	4.4579	4.4579
O5	4.8350	3.5546	2.3613	1.2110		2.0064	2.6343	3.8885	4.9172	5.4862	5.4862
H6	4.1595	2.6816	2.2149	1.1033	2.0064		3.1667	2.4380	4.6849	4.6650	4.6650
H7	2.7347	2.1266	1.0979	2.2104	2.6343	3.1667		3.1057	2.4324	3.4976	3.4976
H8	2.1955	1.0990	2.1199	2.6813	3.8885	2.4380	3.1057		3.1158	2.5478	2.5478
H9	1.0981	2.1594	2.6413	4.1172	4.9172	4.6849	2.4324	3.1158		1.7733	1.7733
H10	1.0986	2.1268	3.1939	4.4579	5.4862	4.6650	3.4976	2.5478	1.7733		1.7716
H11	1.0986	2.1268	3.1939	4.4579	5.4862	4.6650	3.4976	2.5478	1.7733	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.158	C1	C2	H8	116.067
C2	C1	H9	113.071	C2	C1	H10	110.384
C2	C1	H11	110.384	C2	C3	C4	121.102
C2	C3	H7	121.508	C3	C2	H8	120.776
C3	C4	O5	122.463	C3	C4	H6	117.403
C4	C3	H7	117.390	O5	C4	H6	120.135
H9	C1	H10	107.659	H9	C1	H11	107.659
H10	C1	H11	107.472

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: PM3

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 CHOCHCHCH3 (2-Butenal)

using model chemistry: PM3

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)