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	hartrees
Energy at 0K	-266.411203
Energy at 298.15K
HF Energy	-265.641595
Nuclear repulsion energy	164.402261

Atom	x (Å)	y (Å)
C1	0.000	1.097
C2	1.251	0.351
C3	-1.181	0.435
O4	1.310	-0.875
O5	-1.318	-0.888
H6	-0.423	-1.269
H7	0.015	2.174
H8	2.178	0.945
H9	-2.131	0.955

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4566	1.3535	2.3669	2.3823	2.4033	1.0776	2.1831	2.1352
C2	1.4566		2.4336	1.2270	2.8522	2.3297	2.2030	1.1005	3.4353
C3	1.3535	2.4336		2.8143	1.3301	1.8652	2.1105	3.3971	1.0826
O4	2.3669	1.2270	2.8143		2.6279	1.7773	3.3126	2.0158	3.8968
O5	2.3823	2.8522	1.3301	2.6279		0.9728	3.3395	3.9469	2.0141
H6	2.4033	2.3297	1.8652	1.7773	0.9728		3.4710	3.4154	2.8040
H7	1.0776	2.2030	2.1105	3.3126	3.3395	3.4710		2.4880	2.4676
H8	2.1831	1.1005	3.3971	2.0158	3.9469	3.4154	2.4880		4.3083
H9	2.1352	3.4353	1.0826	3.8968	2.0141	2.8040	2.4676	4.3083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.538	C1	C2	H8	116.549
C1	C3	O5	125.168	C1	C3	H9	122.045
C2	C1	C3	119.949	C2	C1	H7	120.005
C3	C1	H7	120.045	C3	O5	H6	107.163
O4	C2	H8	119.912	O5	C3	H9	112.787

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: MP3/6-31+G**

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 C3H4O2 (propenalol)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)