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	hartrees
Energy at 0K	-266.743399
Energy at 298.15K	-266.747563
HF Energy	-265.730647
Nuclear repulsion energy	156.935608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3028	3.68
2	A	3110	2953	0.26
3	A	3008	2856	23.00
4	A	3004	2852	114.28
5	A	1795	1704	42.14
6	A	1754	1666	231.87
7	A	1475	1401	12.38
8	A	1438	1365	10.12
9	A	1434	1362	3.23
10	A	1280	1215	37.95
11	A	1219	1157	10.50
12	A	1115	1058	0.40
13	A	1095	1039	65.62
14	A	954	905	8.12
15	A	910	864	39.08
16	A	851	808	8.83
17	A	553	525	14.31
18	A	473	449	9.65
19	A	284	269	6.21
20	A	91	86	12.80
21	A	22	21	13.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.720	0.363
C2	-1.057	-0.358	0.185
C3	1.234	0.299	-0.359
O4	-2.154	-0.166	-0.281
O5	1.971	-0.564	0.062
H6	0.219	0.778	1.423
H7	-0.409	1.662	0.001
H8	-0.734	-1.355	0.509
H9	1.428	0.787	-1.322

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5091	1.5040	2.4023	2.3850	1.0872	1.0824	2.2009	2.2202
C2	1.5091		2.4450	1.2069	3.0380	2.1095	2.1290	1.0975	3.1238
C3	1.5040	2.4450		3.4210	1.2100	2.1058	2.1647	2.7137	1.0970
O4	2.4023	1.2069	3.4210		4.1586	3.0701	2.5432	2.0134	3.8502
O5	2.3850	3.0380	1.2100	4.1586		2.5924	3.2587	2.8542	2.0086
H6	1.0872	2.1095	2.1058	3.0701	2.5924		1.7880	2.5085	2.9994
H7	1.0824	2.1290	2.1647	2.5432	3.2587	1.7880		3.0767	2.4268
H8	2.2009	1.0975	2.7137	2.0134	2.8542	2.5085	3.0767		3.5520
H9	2.2202	3.1238	1.0970	3.8502	2.0086	2.9994	2.4268	3.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.004	C1	C2	H8	114.284
C1	C3	O5	122.621	C1	C3	H9	116.338
C2	C1	C3	108.482	C2	C1	H6	107.574
C2	C1	H7	109.374	C3	C1	H6	107.629
C3	C1	H7	112.622	O4	C2	H8	121.710
O5	C3	H9	120.990	H6	C1	H7	110.998

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/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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Number	Element	Mulliken
1	C	-0.160
2	C	0.186
3	C	0.173
4	O	-0.330
5	O	-0.342
6	H	0.128
7	H	0.129
8	H	0.107
9	H	0.110

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)