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	hartrees
Energy at 0K	-265.554632
Energy at 298.15K	-265.558734
Nuclear repulsion energy	155.639751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	2969	0.23
2	A	3048	2929	1.47
3	A	3002	2886	43.09
4	A	2943	2829	122.45
5	A	1752	1684	77.42
6	A	1744	1676	101.49
7	A	1453	1397	20.33
8	A	1441	1385	27.72
9	A	1427	1372	1.40
10	A	1315	1264	40.99
11	A	1263	1214	0.35
12	A	1119	1075	0.29
13	A	1049	1008	87.75
14	A	924	888	11.70
15	A	915	880	0.78
16	A	696	669	12.23
17	A	623	599	14.83
18	A	464	446	9.80
19	A	237	228	13.45
20	A	115	111	9.52
21	A	21	20	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.836	0.029
C2	-0.997	-0.332	0.023
C3	1.414	0.374	-0.028
O4	-2.218	-0.208	-0.033
O5	1.766	-0.805	0.001
H6	-0.171	1.432	0.944
H7	-0.237	1.515	-0.809
H8	-0.497	-1.313	0.075
H9	2.150	1.198	-0.096

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5210	1.5101	2.4318	2.4272	1.1024	1.0998	2.2011	2.2057
C2	1.5210		2.5130	1.2286	2.8032	2.1547	2.1635	1.1020	3.5007
C3	1.5101	2.5130		3.6786	1.2307	2.1396	2.1537	2.5518	1.1059
O4	2.4318	1.2286	3.6786		4.0286	2.7987	2.7378	2.0476	4.5888
O5	2.4272	2.8032	1.2307	4.0286		3.1060	3.1701	2.3211	2.0407
H6	1.1024	2.1547	2.1396	2.7987	3.1060		1.7563	2.8977	2.5543
H7	1.0998	2.1635	2.1537	2.7378	3.1701	1.7563		2.9744	2.5114
H8	2.2011	1.1020	2.5518	2.0476	2.3211	2.8977	2.9744		3.6522
H9	2.2057	3.5007	1.1059	4.5888	2.0407	2.5543	2.5114	3.6522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.015	C1	C2	H8	113.136
C1	C3	O5	124.327	C1	C3	H9	114.059
C2	C1	C3	112.005	C2	C1	H6	109.399
C2	C1	H7	110.248	C3	C1	H6	108.970
C3	C1	H7	110.227	O4	C2	H8	122.849
O5	C3	H9	121.614	H6	C1	H7	105.791

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3PW91/3-21G

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	-0.672
2	C	0.259
3	C	0.248
4	O	-0.422
5	O	-0.408
6	H	0.291
7	H	0.285
8	H	0.221
9	H	0.198

	x	y	z	Total
	1.454	2.481	0.117	2.878
CHELPG
AIM
ESP

	x	y	z
x	5.808	-0.048	0.015
y	-0.048	5.120	-0.059
z	0.015	-0.059	2.789

<r²>	126.865
(<r²>)^1/2	11.263

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)