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	hartrees
Energy at 0K	-264.660981
Energy at 298.15K	-264.665170
HF Energy	-264.128872
Nuclear repulsion energy	154.119483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2982	0.45
2	A	3086	2946	1.40
3	A	3055	2917	42.58
4	A	2992	2856	117.94
5	A	1635	1562	25.73
6	A	1627	1554	49.82
7	A	1519	1450	34.21
8	A	1468	1402	3.53
9	A	1460	1394	2.42
10	A	1336	1275	29.32
11	A	1277	1219	0.30
12	A	1129	1078	0.25
13	A	1047	1000	79.15
14	A	924	882	0.42
15	A	915	874	11.22
16	A	688	657	8.77
17	A	675	645	10.17
18	A	460	439	7.18
19	A	248	237	12.20
20	A	130	124	6.82
21	A	33	32	6.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	0.851	0.000
C2	-0.998	-0.333	0.000
C3	1.428	0.384	-0.000
O4	-2.241	-0.213	-0.000
O5	1.778	-0.818	0.000
H6	-0.204	1.482	0.881
H7	-0.204	1.482	-0.881
H8	-0.503	-1.313	-0.000
H9	2.172	1.196	-0.001

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5338	1.5239	2.4605	2.4555	1.0989	1.0990	2.2166	2.2221
C2	1.5338		2.5290	1.2495	2.8178	2.1683	2.1683	1.0977	3.5196
C3	1.5239	2.5290		3.7172	1.2520	2.1554	2.1554	2.5701	1.1021
O4	2.4605	1.2495	3.7172		4.0648	2.7931	2.7928	2.0573	4.6332
O5	2.4555	2.8178	1.2520	4.0648		3.1617	3.1620	2.3340	2.0526
H6	1.0989	2.1683	2.1554	2.7931	3.1617		1.7622	2.9459	2.5508
H7	1.0990	2.1683	2.1554	2.7928	3.1620	1.7622		2.9460	2.5504
H8	2.2166	1.0977	2.5701	2.0573	2.3340	2.9459	2.9460		3.6677
H9	2.2221	3.5196	1.1021	4.6332	2.0526	2.5508	2.5504	3.6677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.944	C1	C2	H8	113.745
C1	C3	O5	124.111	C1	C3	H9	114.648
C2	C1	C3	111.606	C2	C1	H6	109.792
C2	C1	H7	109.789	C3	C1	H6	109.464
C3	C1	H7	109.459	O4	C2	H8	122.311
O5	C3	H9	121.240	H6	C1	H7	106.602

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/3-21G

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	-0.698
2	C	0.350
3	C	0.338
4	O	-0.523
5	O	-0.516
6	H	0.290
7	H	0.290
8	H	0.251
9	H	0.220

<r²>	129.532
(<r²>)^1/2	11.381

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)