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	hartrees
Energy at 0K	-266.265156
Energy at 298.15K	-266.269481
HF Energy	-265.633892
Nuclear repulsion energy	157.967815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	2976	2.69
2	A	3153	2912	9.90
3	A	3143	2903	52.28
4	A	3106	2869	92.19
5	A	1948	1800	135.36
6	A	1936	1788	170.16
7	A	1533	1416	24.02
8	A	1514	1399	5.27
9	A	1499	1384	15.74
10	A	1421	1312	30.45
11	A	1295	1197	3.04
12	A	1170	1081	16.72
13	A	1139	1052	31.58
14	A	990	914	5.38
15	A	916	847	6.42
16	A	743	686	5.78
17	A	692	640	10.84
18	A	493	455	13.62
19	A	260	240	16.18
20	A	122	112	2.30
21	A	59	54	12.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	0.866	0.094
C2	-1.027	-0.223	0.312
C3	1.389	0.326	-0.094
O4	-2.066	-0.271	-0.290
O5	1.660	-0.845	-0.069
H6	0.001	1.537	0.959
H7	-0.295	1.465	-0.769
H8	-0.777	-0.970	1.074
H9	2.172	1.081	-0.263

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5087	1.5067	2.3846	2.3927	1.0946	1.0900	2.2197	2.2163
C2	1.5087		2.5111	1.2016	2.7845	2.1379	2.1340	1.0967	3.5017
C3	1.5067	2.5111		3.5118	1.2024	2.1213	2.1420	2.7821	1.0999
O4	2.3846	1.2016	3.5118		3.7763	3.0167	2.5262	2.0029	4.4480
O5	2.3927	2.7845	1.2024	3.7763		3.0787	3.1063	2.6949	2.0019
H6	1.0946	2.1379	2.1213	3.0167	3.0787		1.7541	2.6273	2.5319
H7	1.0900	2.1340	2.1420	2.5262	3.1063	1.7541		3.0923	2.5469
H8	2.2197	1.0967	2.7821	2.0029	2.6949	2.6273	3.0923		3.8328
H9	2.2163	3.5017	1.0999	4.4480	2.0019	2.5319	2.5469	3.8328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.842	C1	C2	H8	115.952
C1	C3	O5	123.666	C1	C3	H9	115.596
C2	C1	C3	112.762	C2	C1	H6	109.389
C2	C1	H7	109.352	C3	C1	H6	108.221
C3	C1	H7	110.114	O4	C2	H8	121.197
O5	C3	H9	120.738	H6	C1	H7	106.820

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CID/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	-0.540
2	C	0.359
3	C	0.325
4	O	-0.475
5	O	-0.471
6	H	0.218
7	H	0.238
8	H	0.177
9	H	0.169

	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>	121.404
(<r²>)^1/2	11.018

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)