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	hartrees
Energy at 0K	-266.412286
Energy at 298.15K	-266.416562
HF Energy	-265.638763
Nuclear repulsion energy	157.309393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	2982	3.59
2	A	3109	2915	4.93
3	A	3072	2880	64.00
4	A	3043	2853	99.18
5	A	1875	1758	98.83
6	A	1864	1748	114.16
7	A	1500	1406	19.45
8	A	1479	1387	3.55
9	A	1464	1373	14.94
10	A	1375	1290	27.21
11	A	1254	1176	3.55
12	A	1133	1062	20.95
13	A	1097	1028	22.54
14	A	963	903	5.95
15	A	886	830	6.85
16	A	727	682	2.87
17	A	672	630	9.73
18	A	480	450	11.86
19	A	251	235	13.78
20	A	122	114	1.96
21	A	63	60	9.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.888	0.078
C2	-1.031	-0.188	0.343
C3	1.392	0.319	-0.097
O4	-2.048	-0.300	-0.308
O5	1.638	-0.869	-0.063
H6	0.021	1.594	0.916
H7	-0.285	1.452	-0.812
H8	-0.810	-0.865	1.180
H9	2.191	1.058	-0.266

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5140	1.5134	2.4000	2.4060	1.0956	1.0916	2.2242	2.2243
C2	1.5140		2.5141	1.2123	2.7846	2.1471	2.1397	1.1000	3.5084
C3	1.5134	2.5141		3.5015	1.2133	2.1290	2.1460	2.8076	1.1024
O4	2.4000	1.2123	3.5015		3.7379	3.0607	2.5369	2.0162	4.4522
O5	2.4060	2.7846	1.2133	3.7379		3.1047	3.1056	2.7458	2.0153
H6	1.0956	2.1471	2.1290	3.0607	3.1047		1.7605	2.6095	2.5293
H7	1.0916	2.1397	2.1460	2.5369	3.1056	1.7605		3.1008	2.5658
H8	2.2242	1.1000	2.8076	2.0162	2.7458	2.6095	3.1008		3.8475
H9	2.2243	3.5084	1.1024	4.4522	2.0153	2.5293	2.5658	3.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.980	C1	C2	H8	115.714
C1	C3	O5	123.489	C1	C3	H9	115.602
C2	C1	C3	112.288	C2	C1	H6	109.684
C2	C1	H7	109.343	C3	C1	H6	108.312
C3	C1	H7	109.878	O4	C2	H8	121.301
O5	C3	H9	120.909	H6	C1	H7	107.202

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CCD/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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Number	Element	Mulliken
1	C	-0.430
2	C	0.411
3	C	0.376
4	O	-0.488
5	O	-0.484
6	H	0.169
7	H	0.192
8	H	0.130
9	H	0.125

	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>	121.321
(<r²>)^1/2	11.015

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)