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	hartrees
Energy at 0K	-266.361029
Energy at 298.15K	-266.365282
HF Energy	-265.629394
Nuclear repulsion energy	157.005373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2978	1.59
2	A	3089	2913	2.79
3	A	3044	2870	70.71
4	A	3014	2842	108.08
5	A	1790	1688	88.61
6	A	1775	1674	89.58
7	A	1493	1408	26.62
8	A	1462	1379	3.21
9	A	1449	1366	8.84
10	A	1359	1281	40.23
11	A	1246	1175	3.18
12	A	1126	1062	21.36
13	A	1085	1023	21.83
14	A	961	906	6.57
15	A	880	830	8.34
16	A	727	686	2.84
17	A	665	627	6.51
18	A	477	450	11.23
19	A	252	238	12.79
20	A	124	117	1.78
21	A	64	60	7.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.865	0.098
C2	-1.399	0.336	-0.092
C3	1.033	-0.235	0.301
O4	-1.693	-0.846	-0.071
O5	2.101	-0.268	-0.281
H6	0.010	1.529	0.976
H7	0.303	1.479	-0.761
H8	-2.169	1.118	-0.267
H9	0.743	-1.016	1.030

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5156	1.5169	2.4186	2.4101	1.1008	1.0960	2.2218	2.2242
C2	1.5156		2.5291	1.2181	3.5576	2.1328	2.1564	1.1109	2.7707
C3	1.5169	2.5291		2.8183	1.2175	2.1478	2.1442	3.5219	1.1070
O4	2.4186	1.2181	2.8183		3.8443	3.1038	3.1406	2.0302	2.6785
O5	2.4101	3.5576	1.2175	3.8443		3.0305	2.5525	4.4897	2.0309
H6	1.1008	2.1328	2.1478	3.1038	3.0305		1.7622	2.5412	2.6492
H7	1.0960	2.1564	2.1442	3.1406	2.5525	1.7622		2.5464	3.1024
H8	2.2218	1.1109	3.5219	2.0302	4.4897	2.5412	2.5464		3.8359
H9	2.2242	2.7707	1.1070	2.6785	2.0309	2.6492	3.1024	3.8359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.080	C1	C2	H8	114.667
C1	C3	O5	123.256	C1	C3	H9	115.028
C2	C1	C3	113.029	C2	C1	H6	108.161
C2	C1	H7	110.286	C3	C1	H6	109.244
C3	C1	H7	109.234	O4	C2	H8	121.251
O5	C3	H9	121.715	H6	C1	H7	106.680

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)