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	hartrees
Energy at 0K	-266.380758
Energy at 298.15K	-266.385017
HF Energy	-265.629676
Nuclear repulsion energy	157.175877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	2976	1.54
2	A	3090	2912	2.75
3	A	3044	2868	71.17
4	A	3014	2840	108.14
5	A	1794	1691	89.14
6	A	1780	1677	89.58
7	A	1494	1407	26.71
8	A	1463	1379	3.36
9	A	1450	1366	8.78
10	A	1360	1282	41.18
11	A	1248	1176	3.19
12	A	1127	1062	21.28
13	A	1086	1023	21.47
14	A	962	906	6.59
15	A	882	831	8.42
16	A	729	687	2.82
17	A	665	627	6.42
18	A	478	450	11.25
19	A	252	238	12.79
20	A	124	117	1.81
21	A	64	60	7.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.905	0.066
C2	-1.026	-0.156	0.363
C3	1.384	0.312	-0.102
O4	-2.026	-0.325	-0.318
O5	1.611	-0.888	-0.054
H6	0.038	1.640	0.884
H7	-0.281	1.445	-0.843
H8	-0.828	-0.780	1.253
H9	2.201	1.038	-0.281

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5098	1.5093	2.4061	2.4096	1.0996	1.0960	2.2231	2.2266
C2	1.5098		2.4988	1.2214	2.7685	2.1516	2.1387	1.1046	3.5009
C3	1.5093	2.4988		3.4756	1.2228	2.1315	2.1461	2.8143	1.1073
O4	2.4061	1.2214	3.4756		3.6898	3.0928	2.5405	2.0272	4.4415
O5	2.4096	2.7685	1.2228	3.6898		3.1214	3.1062	2.7693	2.0269
H6	1.0996	2.1516	2.1315	3.0928	3.1214		1.7669	2.5962	2.5295
H7	1.0960	2.1387	2.1461	2.5405	3.1062	1.7669		3.1054	2.5778
H8	2.2231	1.1046	2.8143	2.0272	2.7693	2.5962	3.1054		3.8513
H9	2.2266	3.5009	1.1073	4.4415	2.0269	2.5295	2.5778	3.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.176	C1	C2	H8	115.628
C1	C3	O5	123.419	C1	C3	H9	115.776
C2	C1	C3	111.718	C2	C1	H6	110.092
C2	C1	H7	109.296	C3	C1	H6	108.550
C3	C1	H7	109.907	O4	C2	H8	121.195
O5	C3	H9	120.804	H6	C1	H7	107.170

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/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	-0.533
2	C	0.364
3	C	0.325
4	O	-0.485
5	O	-0.481
6	H	0.216
7	H	0.241
8	H	0.178
9	H	0.175

	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>	120.491
(<r²>)^1/2	10.977

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)