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	hartrees
Energy at 0K	-266.935950
Energy at 298.15K	-266.940059
Nuclear repulsion energy	155.571528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3045	7.15
2	A	2974	2953	0.78
3	A	2833	2813	54.78
4	A	2813	2794	124.03
5	A	1774	1762	67.68
6	A	1722	1710	354.87
7	A	1392	1382	13.26
8	A	1360	1350	6.74
9	A	1351	1341	3.63
10	A	1215	1206	39.24
11	A	1141	1134	18.80
12	A	1051	1044	1.07
13	A	1024	1017	100.45
14	A	904	898	15.07
15	A	842	836	81.94
16	A	785	779	10.56
17	A	543	539	10.87
18	A	456	453	9.38
19	A	258	256	6.80
20	A	107	106	12.90
21	A	56	55	8.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.730	0.346
C2	-1.067	-0.366	0.150
C3	1.283	0.328	-0.321
O4	-2.185	-0.163	-0.262
O5	1.959	-0.607	0.054
H6	0.171	0.784	1.431
H7	-0.411	1.685	-0.021
H8	-0.706	-1.388	0.421
H9	1.569	0.928	-1.221

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5283	1.5173	2.4203	2.4051	1.1028	1.0962	2.2273	2.2392
C2	1.5283		2.4954	1.2089	3.0367	2.1199	2.1602	1.1168	3.2400
C3	1.5173	2.4954		3.5036	1.2134	2.1245	2.1917	2.7302	1.1180
O4	2.4203	1.2089	3.5036		4.1796	3.0518	2.5734	2.0376	4.0249
O5	2.4051	3.0367	1.2134	4.1796		2.6508	3.2984	2.8011	2.0331
H6	1.1028	2.1199	2.1245	3.0518	2.6508		1.8050	2.5507	3.0005
H7	1.0962	2.1602	2.1917	2.5734	3.2984	1.8050		3.1187	2.4360
H8	2.2273	1.1168	2.7302	2.0376	2.8011	2.5507	3.1187		3.6374
H9	2.2392	3.2400	1.1180	4.0249	2.0331	3.0005	2.4360	3.6374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.889	C1	C2	H8	113.803
C1	C3	O5	123.081	C1	C3	H9	115.524
C2	C1	C3	110.035	C2	C1	H6	106.234
C2	C1	H7	109.694	C3	C1	H6	107.298
C3	C1	H7	112.998	O4	C2	H8	122.308
O5	C3	H9	121.345	H6	C1	H7	110.339

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.142
2	C	0.124
3	C	0.109
4	O	-0.200
5	O	-0.220
6	H	0.122
7	H	0.096
8	H	0.057
9	H	0.055

	x	y	z	Total
	0.567	1.591	0.422	1.741
CHELPG
AIM
ESP

	x	y	z
x	8.393	-0.114	-0.004
y	-0.114	6.052	-0.564
z	-0.004	-0.564	4.997

<r²>	128.301
(<r²>)^1/2	11.327

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)