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	hartrees
Energy at 0K	-265.746867
Energy at 298.15K	-265.751299
HF Energy	-265.746867
Nuclear repulsion energy	158.865996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	2924	7.86
2	A	3158	2863	14.53
3	A	3146	2852	50.18
4	A	3106	2816	89.77
5	A	2004	1817	191.98
6	A	1991	1804	275.09
7	A	1559	1413	16.75
8	A	1546	1401	8.48
9	A	1532	1389	23.68
10	A	1455	1319	21.02
11	A	1338	1213	4.80
12	A	1213	1099	6.47
13	A	1169	1059	50.52
14	A	1000	906	7.70
15	A	936	848	6.12
16	A	756	686	6.53
17	A	708	642	13.35
18	A	504	457	16.08
19	A	257	233	18.50
20	A	130	118	3.48
21	A	75	68	15.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.845	0.098
C2	-1.392	0.323	-0.086
C3	1.042	-0.238	0.296
O4	-1.680	-0.822	-0.072
O5	2.071	-0.253	-0.282
H6	0.009	1.491	0.974
H7	0.283	1.463	-0.749
H8	-2.157	1.087	-0.249
H9	0.784	-1.024	1.007

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5068	1.5100	2.3795	2.3666	1.0885	1.0833	2.2074	2.2181
C2	1.5068		2.5273	1.1810	3.5163	2.1098	2.1318	1.0933	2.7834
C3	1.5100	2.5273		2.8081	1.1805	2.1256	2.1362	3.5056	1.0898
O4	2.3795	1.1810	2.8081		3.8001	3.0491	3.0878	1.9758	2.6978
O5	2.3666	3.5163	1.1805	3.8001		2.9784	2.5216	4.4357	1.9775
H6	1.0885	2.1098	2.1256	3.0491	2.9784		1.7446	2.5200	2.6321
H7	1.0833	2.1318	2.1362	3.0878	2.5216	1.7446		2.5192	3.0850
H8	2.2074	1.0933	3.5056	1.9758	4.4357	2.5200	2.5192		3.8323
H9	2.2181	2.7834	1.0898	2.6978	1.9775	2.6321	3.0850	3.8323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.136	C1	C2	H8	115.276
C1	C3	O5	122.714	C1	C3	H9	116.182
C2	C1	C3	113.802	C2	C1	H6	107.673
C2	C1	H7	109.704	C3	C1	H6	108.688
C3	C1	H7	109.827	O4	C2	H8	120.586
O5	C3	H9	121.103	H6	C1	H7	106.890

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: HF/Def2TZVPP

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	-0.020
2	C	0.261
3	C	0.290
4	O	-0.383
5	O	-0.380
6	H	0.056
7	H	0.089
8	H	0.041
9	H	0.045

	x	y	z	Total
	-1.602	3.076	1.309	3.707
CHELPG
AIM
ESP

	x	y	z
x	6.280	-0.078	-0.331
y	-0.078	5.693	-0.222
z	-0.331	-0.222	4.441

<r²>	121.444
(<r²>)^1/2	11.020

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)