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	hartrees
Energy at 0K	-266.049284
Energy at 298.15K	-266.053384
HF Energy	-265.496349
Nuclear repulsion energy	153.813830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	2948	8.34
2	A	3031	2921	39.39
3	A	2996	2887	22.31
4	A	2979	2870	74.28
5	A	1672	1611	54.23
6	A	1665	1604	102.07
7	A	1502	1447	29.39
8	A	1439	1387	2.80
9	A	1433	1381	7.01
10	A	1352	1303	22.39
11	A	1242	1197	2.45
12	A	1113	1073	23.69
13	A	1077	1038	33.67
14	A	944	910	3.42
15	A	875	843	5.03
16	A	723	697	7.53
17	A	655	632	9.11
18	A	466	449	11.97
19	A	242	233	14.94
20	A	93	90	1.45
21	A	26	25	17.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.844	0.120
C2	-1.027	-0.299	0.240
C3	1.417	0.375	-0.096
O4	-2.182	-0.229	-0.240
O5	1.769	-0.828	-0.064
H6	-0.052	1.457	1.044
H7	-0.330	1.506	-0.707
H8	-0.698	-1.196	0.792
H9	2.163	1.170	-0.286

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5281	1.5263	2.4406	2.4547	1.1091	1.1042	2.2519	2.2441
C2	1.5281		2.5572	1.2530	2.8616	2.1632	2.1546	1.1034	3.5515
C3	1.5263	2.5572		3.6520	1.2533	2.1512	2.1689	2.7795	1.1073
O4	2.4406	1.2530	3.6520		4.0001	3.0044	2.5806	2.0507	4.5651
O5	2.4547	2.8616	1.2533	4.0001		3.1245	3.2039	2.6364	2.0487
H6	1.1091	2.1632	2.1512	3.0044	3.1245		1.7730	2.7419	2.5997
H7	1.1042	2.1546	2.1689	2.5806	3.2039	1.7730		3.1119	2.5502
H8	2.2519	1.1034	2.7795	2.0507	2.6364	2.7419	3.1119		3.8659
H9	2.2441	3.5515	1.1073	4.5651	2.0487	2.5997	2.5502	3.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.393	C1	C2	H8	116.755
C1	C3	O5	123.744	C1	C3	H9	115.965
C2	C1	C3	113.691	C2	C1	H6	109.195
C2	C1	H7	108.807	C3	C1	H6	108.391
C3	C1	H7	110.039	O4	C2	H8	120.842
O5	C3	H9	120.291	H6	C1	H7	106.465

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	-0.543
2	C	0.365
3	C	0.337
4	O	-0.520
5	O	-0.515
6	H	0.234
7	H	0.244
8	H	0.210
9	H	0.188

	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>	0.000
(<r²>)^1/2	0.000

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)