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	hartrees
Energy at 0K	-266.476551
Energy at 298.15K	-266.480819
HF Energy	-265.693892
Nuclear repulsion energy	157.337885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	2983	2.62
2	A	3071	2919	3.91
3	A	3008	2858	79.28
4	A	2977	2829	119.53
5	A	1787	1698	101.22
6	A	1771	1683	101.77
7	A	1473	1400	30.20
8	A	1451	1379	5.74
9	A	1433	1362	9.59
10	A	1338	1271	48.31
11	A	1241	1180	5.27
12	A	1112	1057	21.56
13	A	1074	1020	21.95
14	A	947	900	6.14
15	A	869	826	9.87
16	A	724	688	3.32
17	A	659	626	5.32
18	A	477	453	11.01
19	A	250	237	11.69
20	A	129	122	1.77
21	A	68	64	6.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.863	0.096
C2	-1.402	0.331	-0.090
C3	1.043	-0.228	0.306
O4	-1.695	-0.842	-0.070
O5	2.096	-0.270	-0.286
H6	0.008	1.532	0.970
H7	0.298	1.474	-0.765
H8	-2.175	1.108	-0.271
H9	0.766	-1.008	1.042

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5183	1.5191	2.4160	2.4064	1.0999	1.0950	2.2270	2.2291
C2	1.5183		2.5392	1.2094	3.5545	2.1338	2.1566	1.1110	2.7879
C3	1.5191	2.5392		2.8317	1.2090	2.1472	2.1452	3.5321	1.1066
O4	2.4160	1.2094	2.8317		3.8406	3.1015	3.1339	2.0181	2.7061
O5	2.4064	3.5545	1.2090	3.8406		3.0305	2.5504	4.4879	2.0191
H6	1.0999	2.1338	2.1472	3.1015	3.0305		1.7594	2.5462	2.6513
H7	1.0950	2.1566	2.1452	3.1339	2.5504	1.7594		2.5483	3.1052
H8	2.2270	1.1110	3.5321	2.0181	4.4879	2.5462	2.5483		3.8533
H9	2.2291	2.7879	1.1066	2.7061	2.0191	2.6513	3.1052	3.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.298	C1	C2	H8	114.896
C1	C3	O5	123.394	C1	C3	H9	115.295
C2	C1	C3	113.440	C2	C1	H6	108.104
C2	C1	H7	110.177	C3	C1	H6	109.091
C3	C1	H7	109.225	O4	C2	H8	120.797
O5	C3	H9	121.307	H6	C1	H7	106.563

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/6-311G*

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 (propanedial)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)