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	hartrees
Energy at 0K	-264.652433
Energy at 298.15K	-264.656622
HF Energy	-264.128822
Nuclear repulsion energy	154.098626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2981	0.46
2	A	3085	2945	1.41
3	A	3055	2916	42.69
4	A	2991	2855	118.16
5	A	1635	1561	25.76
6	A	1627	1553	49.88
7	A	1519	1450	34.21
8	A	1468	1401	3.52
9	A	1460	1393	2.41
10	A	1335	1275	29.26
11	A	1277	1219	0.30
12	A	1129	1077	0.25
13	A	1047	999	79.20
14	A	924	882	0.42
15	A	915	873	11.21
16	A	688	657	8.77
17	A	675	644	10.14
18	A	460	439	7.18
19	A	248	236	12.20
20	A	130	124	6.81
21	A	33	32	6.43

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	-2.242	-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	-0.001
H9	2.172	1.196	-0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5341	1.5241	2.4609	2.4559	1.0991	1.0991	2.2168	2.2222
C2	1.5341		2.5295	1.2496	2.8183	2.1686	2.1686	1.0978	3.5200
C3	1.5241	2.5295		3.7178	1.2521	2.1558	2.1557	2.5704	1.1022
O4	2.4609	1.2496	3.7178		4.0654	2.7933	2.7934	2.0575	4.6337
O5	2.4559	2.8183	1.2521	4.0654		3.1622	3.1624	2.3343	2.0529
H6	1.0991	2.1686	2.1558	2.7933	3.1622		1.7625	2.9464	2.5509
H7	1.0991	2.1686	2.1557	2.7934	3.1624	1.7625		2.9461	2.5506
H8	2.2168	1.0978	2.5704	2.0575	2.3343	2.9464	2.9461		3.6681
H9	2.2222	3.5200	1.1022	4.6337	2.0529	2.5509	2.5506	3.6681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.947	C1	C2	H8	113.734
C1	C3	O5	124.115	C1	C3	H9	114.633
C2	C1	C3	111.607	C2	C1	H6	109.790
C2	C1	H7	109.787	C3	C1	H6	109.464
C3	C1	H7	109.455	O4	C2	H8	122.319
O5	C3	H9	121.252	H6	C1	H7	106.608

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/3-21G

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>	129.567
(<r²>)^1/2	11.383

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)