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	hartrees
Energy at 0K	-267.021813
Energy at 298.15K	-267.015205
HF Energy	-267.160122
Nuclear repulsion energy	156.881525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3010	7.63
2	A	3020	2914	0.23
3	A	2938	2835	50.31
4	A	2901	2799	112.51
5	A	1847	1782	93.75
6	A	1813	1749	250.68
7	A	1434	1384	14.03
8	A	1419	1370	5.77
9	A	1408	1358	7.97
10	A	1282	1237	29.91
11	A	1194	1153	10.08
12	A	1096	1058	1.31
13	A	1057	1020	97.52
14	A	932	899	16.66
15	A	858	828	17.36
16	A	770	743	7.62
17	A	577	556	9.27
18	A	465	448	10.68
19	A	223	215	7.13
20	A	99	96	13.29
21	A	46	45	9.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	0.771	0.259
C2	-1.044	-0.354	0.118
C3	1.351	0.356	-0.237
O4	-2.183	-0.177	-0.218
O5	1.857	-0.701	0.040
H6	0.076	0.974	1.336
H7	-0.393	1.678	-0.225
H8	-0.642	-1.359	0.356
H9	1.870	1.093	-0.886

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5252	1.5194	2.4063	2.3985	1.1004	1.0922	2.2207	2.2364
C2	1.5252		2.5231	1.2010	2.9224	2.1215	2.1612	1.1087	3.4050
C3	1.5194	2.5231		3.5746	1.2042	2.1171	2.1885	2.6957	1.1111
O4	2.4063	1.2010	3.5746		4.0820	2.9737	2.5785	2.0255	4.3001
O5	2.3985	2.9224	1.2042	4.0820		2.7676	3.2852	2.6031	2.0196
H6	1.1004	2.1215	2.1171	2.9737	2.7676		1.7749	2.6311	2.8585
H7	1.0922	2.1612	2.1885	2.5785	3.2852	1.7749		3.1027	2.4290
H8	2.2207	1.1087	2.6957	2.0255	2.6031	2.6311	3.1027		3.7241
H9	2.2364	3.4050	1.1111	4.3001	2.0196	2.8585	2.4290	3.7241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.271	C1	C2	H8	114.378
C1	C3	O5	123.385	C1	C3	H9	114.778
C2	C1	C3	113.772	C2	C1	H6	107.595
C2	C1	H7	110.218	C3	C1	H6	108.968
C3	C1	H7	109.655	O4	C2	H8	121.344
O5	C3	H9	121.812	H6	C1	H7	106.338

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: G4

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	-0.358
2	C	0.165
3	C	0.136
4	O	-0.228
5	O	-0.231
6	H	0.167
7	H	0.137
8	H	0.114
9	H	0.099

	x	y	z	Total
	1.003	1.915	0.436	2.206
CHELPG
AIM
ESP

	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>	126.543
(<r²>)^1/2	11.249

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: G4

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)