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	hartrees
Energy at 0K	-266.392498
Energy at 298.15K	-266.396730
HF Energy	-265.630445
Nuclear repulsion energy	156.758535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	2972	3.27
2	A	3055	2910	4.34
3	A	3021	2877	65.93
4	A	2987	2845	103.93
5	A	1828	1740	111.12
6	A	1815	1728	123.48
7	A	1490	1419	23.46
8	A	1461	1391	3.38
9	A	1446	1377	11.05
10	A	1365	1300	31.45
11	A	1245	1186	3.15
12	A	1124	1071	21.64
13	A	1086	1034	22.81
14	A	956	910	5.68
15	A	878	837	7.05
16	A	722	687	3.42
17	A	667	635	8.50
18	A	477	454	11.84
19	A	253	241	14.02
20	A	118	112	1.99
21	A	58	55	9.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.887	0.084
C2	-1.030	-0.197	0.337
C3	1.394	0.324	-0.098
O4	-2.061	-0.295	-0.305
O5	1.648	-0.868	-0.064
H6	0.016	1.589	0.935
H7	-0.293	1.464	-0.803
H8	-0.799	-0.899	1.160
H9	2.196	1.070	-0.273

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5165	1.5151	2.4069	2.4125	1.1026	1.0983	2.2329	2.2328
C2	1.5165		2.5176	1.2179	2.7901	2.1544	2.1458	1.1064	3.5194
C3	1.5151	2.5176		3.5158	1.2191	2.1371	2.1548	2.8087	1.1094
O4	2.4069	1.2179	3.5158		3.7605	3.0655	2.5435	2.0257	4.4702
O5	2.4125	2.7901	1.2191	3.7605		3.1143	3.1230	2.7364	2.0250
H6	1.1026	2.1544	2.1371	3.0655	3.1143		1.7691	2.6281	2.5456
H7	1.0983	2.1458	2.1548	2.5435	3.1230	1.7691		3.1141	2.5747
H8	2.2329	1.1064	2.8087	2.0257	2.7364	2.6281	3.1141		3.8603
H9	2.2328	3.5194	1.1094	4.4702	2.0250	2.5456	2.5747	3.8603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.968	C1	C2	H8	115.831
C1	C3	O5	123.500	C1	C3	H9	115.727
C2	C1	C3	112.293	C2	C1	H6	109.679
C2	C1	H7	109.252	C3	C1	H6	108.426
C3	C1	H7	110.056	O4	C2	H8	121.196
O5	C3	H9	120.773	H6	C1	H7	106.990

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: QCISD/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	-0.535
2	C	0.362
3	C	0.325
4	O	-0.483
5	O	-0.479
6	H	0.217
7	H	0.240
8	H	0.180
9	H	0.174

	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>	122.140
(<r²>)^1/2	11.052

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)