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	hartrees
Energy at 0K	-266.047961
Energy at 298.15K	-266.052091
HF Energy	-265.539361
Nuclear repulsion energy	152.608607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	2982	11.97
2	A	3056	2943	59.92
3	A	3023	2912	75.00
4	A	3009	2898	41.31
5	A	1593	1534	51.49
6	A	1577	1519	75.56
7	A	1485	1430	40.32
8	A	1424	1371	1.92
9	A	1415	1362	4.17
10	A	1340	1291	26.18
11	A	1234	1188	7.03
12	A	1110	1069	22.16
13	A	1061	1022	32.28
14	A	932	898	2.31
15	A	852	820	8.96
16	A	717	690	6.91
17	A	641	617	7.58
18	A	455	439	11.15
19	A	231	223	13.53
20	A	107	103	1.68
21	A	62	60	15.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.883	0.103
C2	-1.046	-0.235	0.324
C3	1.423	0.358	-0.102
O4	-2.150	-0.281	-0.299
O5	1.740	-0.870	-0.070
H6	-0.008	1.554	0.988
H7	-0.310	1.493	-0.769
H8	-0.789	-1.002	1.080
H9	2.193	1.134	-0.293

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5393	1.5406	2.4680	2.4837	1.1106	1.1062	2.2607	2.2539
C2	1.5393		2.5748	1.2687	2.8844	2.1724	2.1741	1.1068	3.5708
C3	1.5406	2.5748		3.6349	1.2692	2.1599	2.1761	2.8533	1.1102
O4	2.4680	1.2687	3.6349		3.9409	3.1006	2.5994	2.0673	4.5683
O5	2.4837	2.8844	1.2692	3.9409		3.1701	3.2059	2.7814	2.0675
H6	1.1106	2.1724	2.1599	3.1006	3.1701		1.7842	2.6739	2.5809
H7	1.1062	2.1741	2.1761	2.5994	3.2059	1.7842		3.1428	2.5733
H8	2.2607	1.1068	2.8533	2.0673	2.7814	2.6739	3.1428		3.9172
H9	2.2539	3.5708	1.1102	4.5683	2.0675	2.5809	2.5733	3.9172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.736	C1	C2	H8	116.423
C1	C3	O5	123.957	C1	C3	H9	115.523
C2	C1	C3	113.438	C2	C1	H6	109.055
C2	C1	H7	109.439	C3	C1	H6	108.012
C3	C1	H7	109.508	O4	C2	H8	120.830
O5	C3	H9	120.519	H6	C1	H7	107.190

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/LANL2DZ

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	-0.436
2	C	0.190
3	C	0.159
4	O	-0.370
5	O	-0.374
6	H	0.217
7	H	0.243
8	H	0.187
9	H	0.185

	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/LANL2DZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)