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	hartrees
Energy at 0K	-266.428495
Energy at 298.15K	-266.432756
HF Energy	-265.647203
Nuclear repulsion energy	157.063056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	2987	3.43
2	A	3099	2920	6.71
3	A	3080	2903	50.37
4	A	3048	2872	86.05
5	A	1855	1748	111.91
6	A	1842	1736	154.23
7	A	1491	1405	22.14
8	A	1469	1385	4.06
9	A	1455	1371	13.32
10	A	1373	1294	25.14
11	A	1247	1175	5.40
12	A	1131	1066	20.07
13	A	1093	1030	23.71
14	A	961	905	5.31
15	A	884	833	6.66
16	A	726	684	3.62
17	A	669	630	9.05
18	A	480	453	12.31
19	A	247	232	15.13
20	A	113	106	2.72
21	A	67	63	11.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.883	0.085
C2	-1.036	-0.191	0.343
C3	1.391	0.321	-0.101
O4	-2.054	-0.298	-0.312
O5	1.652	-0.865	-0.061
H6	0.022	1.578	0.932
H7	-0.285	1.461	-0.798
H8	-0.828	-0.875	1.177
H9	2.185	1.064	-0.284

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5132	1.5134	2.4005	2.4106	1.0965	1.0924	2.2290	2.2246
C2	1.5132		2.5203	1.2149	2.8006	2.1438	2.1437	1.0991	3.5129
C3	1.5134	2.5203		3.5065	1.2152	2.1263	2.1434	2.8270	1.1017
O4	2.4005	1.2149	3.5065		3.7571	3.0622	2.5415	2.0135	4.4517
O5	2.4106	2.8006	1.2152	3.7571		3.1000	3.1151	2.7722	2.0131
H6	1.0965	2.1438	2.1263	3.0622	3.1000		1.7613	2.6078	2.5338
H7	1.0924	2.1437	2.1434	2.5415	3.1151	1.7613		3.1074	2.5535
H8	2.2290	1.0991	2.8270	2.0135	2.7722	2.6078	3.1074		3.8693
H9	2.2246	3.5129	1.1017	4.4517	2.0131	2.5338	2.5535	3.8693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.887	C1	C2	H8	116.237
C1	C3	O5	123.753	C1	C3	H9	115.670
C2	C1	C3	112.755	C2	C1	H6	109.429
C2	C1	H7	109.659	C3	C1	H6	108.050
C3	C1	H7	109.624	O4	C2	H8	120.869
O5	C3	H9	120.576	H6	C1	H7	107.155

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CCD/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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Number	Element	Mulliken
1	C	-0.305
2	C	0.278
3	C	0.280
4	O	-0.468
5	O	-0.449
6	H	0.181
7	H	0.205
8	H	0.144
9	H	0.134

	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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)