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	hartrees
Energy at 0K	-262.510095
Energy at 298.15K	-262.513969
HF Energy	-262.152315
Nuclear repulsion energy	149.023033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3418	0.99
2	A	3306	3306	0.53
3	A	3245	3245	18.68
4	A	3244	3244	32.15
5	A	1771	1771	3.10
6	A	1749	1749	15.52
7	A	1638	1638	0.84
8	A	1490	1490	28.00
9	A	1477	1477	11.73
10	A	1398	1398	3.32
11	A	1298	1298	6.98
12	A	1141	1141	26.28
13	A	1070	1070	1.95
14	A	984	984	4.33
15	A	854	854	4.36
16	A	833	833	5.13
17	A	502	502	6.71
18	A	428	428	4.34
19	A	314	314	0.08
20	A	74	74	4.07
21	A	64	64	3.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.716	-0.000
C2	1.228	-0.171	-0.417
C3	-1.228	-0.170	0.417
O4	2.315	-0.213	0.230
O5	-2.315	-0.213	-0.230
H6	-0.294	1.364	-0.858
H7	0.295	1.365	0.856
H8	1.070	-0.785	-1.349
H9	-1.070	-0.783	1.350

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5709	1.5709	2.5052	2.5055	1.1142	1.1143	2.2839	2.2838
C2	1.5709		2.5933	1.2660	3.5484	2.2065	2.2019	1.1273	2.9625
C3	1.5709	2.5933		3.5482	1.2660	2.2024	2.2066	2.9622	1.1273
O4	2.5052	1.2660	3.5482		4.6533	3.2374	2.6384	2.0908	3.6109
O5	2.5055	3.5484	1.2660	4.6533		2.6395	3.2379	3.6109	2.0907
H6	1.1142	2.2065	2.2024	3.2374	2.6395		1.8123	2.5930	3.1757
H7	1.1143	2.2019	2.2066	2.6384	3.2379	1.8123		3.1755	2.5923
H8	2.2839	1.1273	2.9622	2.0908	3.6109	2.5930	3.1755		3.4440
H9	2.2838	2.9625	1.1273	3.6109	2.0907	3.1757	2.5923	3.4440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.678	C1	C2	H8	114.665
C1	C3	O5	123.702	C1	C3	H9	114.652
C2	C1	C3	111.265	C2	C1	H6	109.345
C2	C1	H7	108.994	C3	C1	H6	109.027
C3	C1	H7	109.344	O4	C2	H8	121.656
O5	C3	H9	121.646	H6	C1	H7	108.828

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CCD/STO-3G

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	-0.135
2	C	0.126
3	C	0.126
4	O	-0.191
5	O	-0.191
6	H	0.077
7	H	0.077
8	H	0.056
9	H	0.056

<r²>	141.653
(<r²>)^1/2	11.902

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: CCD/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)