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	hartrees
Energy at 0K	-262.454698
Energy at 298.15K	-262.458633
HF Energy	-262.154399
Nuclear repulsion energy	149.539435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3073	0.34
2	A	3397	2962	0.04
3	A	3298	2875	23.49
4	A	3296	2874	48.27
5	A	1768	1542	6.28
6	A	1741	1518	57.63
7	A	1671	1457	0.61
8	A	1507	1314	21.94
9	A	1497	1306	9.61
10	A	1412	1231	0.33
11	A	1317	1148	7.92
12	A	1155	1007	41.65
13	A	1091	952	2.63
14	A	987	860	8.29
15	A	882	769	5.11
16	A	874	762	5.45
17	A	510	445	7.88
18	A	440	383	4.11
19	A	316	276	0.33
20	A	75	66	4.31
21	A	68	59	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.744	-0.004
C2	-1.219	-0.145	0.427
C3	1.219	-0.151	-0.425
O4	-2.288	-0.254	-0.235
O5	2.288	-0.251	0.237
H6	0.298	1.389	0.843
H7	-0.298	1.379	-0.860
H8	-1.056	-0.696	1.394
H9	1.054	-0.715	-1.383

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5692	1.5692	2.5065	2.5068	1.1066	1.1066	2.2675	2.2673
C2	1.5692		2.5821	1.2620	3.5139	2.1980	2.1971	1.1243	2.9612
C3	1.5692	2.5821		3.5128	1.2620	2.1972	2.1979	2.9623	1.1243
O4	2.5065	1.2620	3.5128		4.6002	3.2485	2.6487	2.0893	3.5633
O5	2.5068	3.5139	1.2620	4.6002		2.6490	3.2482	3.5660	2.0893
H6	1.1066	2.1980	2.1972	3.2485	2.6490		1.8048	2.5467	3.1556
H7	1.1066	2.1971	2.1979	2.6487	3.2482	1.8048		3.1556	2.5469
H8	2.2675	1.1243	2.9623	2.0893	3.5660	2.5467	3.1556		3.4875
H9	2.2673	2.9612	1.1243	3.5633	2.0893	3.1556	2.5469	3.4875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.229	C1	C2	H8	113.647
C1	C3	O5	124.248	C1	C3	H9	113.630
C2	C1	C3	110.721	C2	C1	H6	109.240
C2	C1	H7	109.174	C3	C1	H6	109.181
C3	C1	H7	109.231	O4	C2	H8	122.122
O5	C3	H9	122.121	H6	C1	H7	109.273

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/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	-0.139
2	C	0.128
3	C	0.128
4	O	-0.192
5	O	-0.192
6	H	0.078
7	H	0.078
8	H	0.056
9	H	0.056

	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>	139.939
(<r²>)^1/2	11.830

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)