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	hartrees
Energy at 0K	-51.189461
Energy at 298.15K	-51.193395
Nuclear repulsion energy	82.571378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	2992	10.26
2	A	3044	2948	44.91
3	A	3032	2936	8.22
4	A	2976	2882	122.67
5	A	1677	1624	68.27
6	A	1667	1614	186.84
7	A	1437	1392	45.68
8	A	1404	1360	1.19
9	A	1395	1351	6.94
10	A	1321	1279	22.42
11	A	1215	1177	1.79
12	A	1076	1042	53.47
13	A	1068	1035	17.61
14	A	925	896	7.60
15	A	861	834	1.47
16	A	686	664	17.28
17	A	620	600	18.23
18	A	451	437	13.42
19	A	212	205	15.68
20	A	62	60	21.05
21	A	31	30	9.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.033	0.815	0.062
C2	-1.028	-0.359	0.058
C3	1.438	0.393	-0.053
O4	-2.262	-0.188	-0.076
O5	1.838	-0.794	-0.007
H6	-0.157	1.384	1.006
H7	-0.290	1.526	-0.745
H8	-0.600	-1.374	0.183
H9	2.169	1.225	-0.179

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5397	1.5347	2.4489	2.4687	1.1092	1.1053	2.2653	2.2528
C2	1.5397		2.5807	1.2534	2.8994	2.1675	2.1777	1.1086	3.5762
C3	1.5347	2.5807		3.7459	1.2534	2.1568	2.1788	2.7081	1.1148
O4	2.4489	1.2534	3.7459		4.1454	2.8415	2.6970	2.0586	4.6526
O5	2.4687	2.8994	1.2534	4.1454		3.1232	3.2331	2.5134	2.0533
H6	1.1092	2.1675	2.1568	2.8415	3.1232		1.7614	2.9130	2.6162
H7	1.1053	2.1777	2.1788	2.6970	3.2331	1.7614		3.0606	2.5413
H8	2.2653	1.1086	2.7081	2.0586	2.5134	2.9130	3.0606		3.8155
H9	2.2528	3.5762	1.1148	4.6526	2.0533	2.6162	2.5413	3.8155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.174	C1	C2	H8	116.669
C1	C3	O5	124.305	C1	C3	H9	115.577
C2	C1	C3	114.160	C2	C1	H6	108.734
C2	C1	H7	109.745	C3	C1	H6	108.246
C3	C1	H7	110.178	O4	C2	H8	121.157
O5	C3	H9	120.117	H6	C1	H7	105.385

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/CEP-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	-0.009
2	C	-0.304
3	C	-0.259
4	O	-0.095
5	O	-0.109
6	H	0.178
7	H	0.190
8	H	0.224
9	H	0.184

	x	y	z	Total
	1.769	2.913	0.323	3.424
CHELPG
AIM
ESP

	x	y	z
x	6.499	-0.261	0.080
y	-0.261	5.399	-0.061
z	0.080	-0.061	3.239

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)