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	hartrees
Energy at 0K	-266.369050
Energy at 298.15K	-266.373404
Nuclear repulsion energy	158.331859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	2980	4.68
2	A	3140	2918	5.79
3	A	3112	2891	63.97
4	A	3074	2856	102.63
5	A	1946	1808	153.75
6	A	1932	1795	189.69
7	A	1521	1413	25.55
8	A	1507	1400	8.58
9	A	1488	1382	17.24
10	A	1409	1309	35.11
11	A	1295	1203	4.66
12	A	1162	1079	15.99
13	A	1132	1052	31.50
14	A	980	910	5.07
15	A	907	843	7.37
16	A	741	689	5.21
17	A	690	641	10.68
18	A	493	458	13.53
19	A	256	238	15.09
20	A	129	119	2.45
21	A	66	62	11.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.871	0.089
C2	-1.038	-0.202	0.326
C3	1.388	0.315	-0.098
O4	-2.047	-0.285	-0.304
O5	1.651	-0.848	-0.063
H6	0.016	1.554	0.943
H7	-0.286	1.461	-0.781
H8	-0.819	-0.909	1.137
H9	2.176	1.062	-0.277

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5104	1.5093	2.3816	2.3904	1.0932	1.0886	2.2212	2.2175
C2	1.5104		2.5168	1.1922	2.7934	2.1391	2.1349	1.0977	3.5066
C3	1.5093	2.5168		3.4931	1.1928	2.1214	2.1405	2.8094	1.1009
O4	2.3816	1.1922	3.4931		3.7487	3.0320	2.5256	1.9932	4.4331
O5	2.3904	2.7934	1.1928	3.7487		3.0748	3.0984	2.7467	1.9926
H6	1.0932	2.1391	2.1214	3.0320	3.0748		1.7524	2.6081	2.5289
H7	1.0886	2.1349	2.1405	2.5256	3.0984	1.7524		3.0950	2.5445
H8	2.2212	1.0977	2.8094	1.9932	2.7467	2.6081	3.0950		3.8543
H9	2.2175	3.5066	1.1009	4.4331	1.9926	2.5289	2.5445	3.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.147	C1	C2	H8	115.882
C1	C3	O5	123.997	C1	C3	H9	115.434
C2	C1	C3	112.911	C2	C1	H6	109.447
C2	C1	H7	109.386	C3	C1	H6	108.138
C3	C1	H7	109.906	O4	C2	H8	120.964
O5	C3	H9	120.569	H6	C1	H7	106.866

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CID/6-311G*

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	-0.622
2	C	0.248
3	C	0.216
4	O	-0.374
5	O	-0.374
6	H	0.252
7	H	0.269
8	H	0.193
9	H	0.192

	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: CID/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)