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	hartrees
Energy at 0K	-266.946607
Energy at 298.15K	-266.950664
Nuclear repulsion energy	155.257947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	2969	2.26
2	A	3053	2924	37.02
3	A	3029	2901	4.43
4	A	2993	2867	105.42
5	A	1749	1675	70.18
6	A	1738	1665	168.65
7	A	1455	1393	33.18
8	A	1442	1381	13.38
9	A	1429	1369	1.98
10	A	1343	1286	33.86
11	A	1242	1189	2.18
12	A	1110	1063	4.19
13	A	1093	1047	76.49
14	A	955	915	9.07
15	A	895	857	2.05
16	A	719	689	14.89
17	A	630	603	13.11
18	A	469	449	12.41
19	A	222	212	14.29
20	A	71	68	19.64
21	A	41	39	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	0.795	0.085
C2	-1.013	-0.352	0.063
C3	1.410	0.387	-0.076
O4	-2.226	-0.184	-0.094
O5	1.812	-0.778	-0.001
H6	-0.128	1.321	1.051
H7	-0.307	1.542	-0.671
H8	-0.587	-1.357	0.203
H9	2.121	1.211	-0.264

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5119	1.5052	2.4115	2.4237	1.1041	1.0982	2.2264	2.2178
C2	1.5119		2.5378	1.2339	2.8582	2.1355	2.1505	1.1002	3.5178
C3	1.5052	2.5378		3.6807	1.2347	2.1235	2.1536	2.6661	1.1041
O4	2.4115	1.2339	3.6807		4.0824	2.8246	2.6442	2.0367	4.5683
O5	2.4237	2.8582	1.2347	4.0824		3.0457	3.2129	2.4764	2.0298
H6	1.1041	2.1355	2.1235	2.8246	3.0457		1.7454	2.8464	2.6074
H7	1.0982	2.1505	2.1536	2.6442	3.2129	1.7454		3.0402	2.4844
H8	2.2264	1.1002	2.6661	2.0367	2.4764	2.8464	3.0402		3.7609
H9	2.2178	3.5178	1.1041	4.5683	2.0298	2.6074	2.4844	3.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.542	C1	C2	H8	116.040
C1	C3	O5	124.110	C1	C3	H9	115.558
C2	C1	C3	114.521	C2	C1	H6	108.426
C2	C1	H7	109.944	C3	C1	H6	107.951
C3	C1	H7	110.654	O4	C2	H8	121.417
O5	C3	H9	120.330	H6	C1	H7	104.848

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3PW91/6-31G

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	-0.491
2	C	0.227
3	C	0.218
4	O	-0.392
5	O	-0.380
6	H	0.243
7	H	0.232
8	H	0.189
9	H	0.156

	x	y	z	Total
	1.511	2.632	0.363	3.056
CHELPG
AIM
ESP

	x	y	z
x	6.316	-0.205	0.077
y	-0.205	5.451	-0.169
z	0.077	-0.169	3.108

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)