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	hartrees
Energy at 0K	-267.212031
Energy at 298.15K	-267.216124
Nuclear repulsion energy	156.226296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3016	12.79
2	A	3026	2924	0.05
3	A	2938	2839	61.98
4	A	2909	2811	132.99
5	A	1836	1774	91.63
6	A	1796	1735	314.86
7	A	1457	1408	16.83
8	A	1419	1371	5.52
9	A	1416	1368	9.19
10	A	1291	1248	34.55
11	A	1208	1168	13.82
12	A	1092	1055	2.16
13	A	1059	1023	97.52
14	A	932	901	18.89
15	A	866	837	32.89
16	A	792	765	9.46
17	A	570	551	10.94
18	A	469	454	11.11
19	A	239	231	7.64
20	A	101	97	14.86
21	A	33	32	11.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.750	0.303
C2	-1.057	-0.359	0.134
C3	1.323	0.345	-0.277
O4	-2.180	-0.169	-0.244
O5	1.899	-0.661	0.047
H6	0.120	0.889	1.383
H7	-0.405	1.678	-0.123
H8	-0.689	-1.372	0.391
H9	1.750	1.025	-1.043

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5261	1.5197	2.4087	2.3973	1.0983	1.0909	2.2261	2.2422
C2	1.5261		2.5158	1.2004	2.9727	2.1221	2.1543	1.1079	3.3436
C3	1.5197	2.5158		3.5412	1.2039	2.1211	2.1881	2.7283	1.1097
O4	2.4087	1.2004	3.5412		4.1193	3.0098	2.5649	2.0181	4.1848
O5	2.3973	2.9727	1.2039	4.1193		2.7118	3.2880	2.7060	2.0135
H6	1.0983	2.1221	2.1211	3.0098	2.7118		1.7794	2.5988	2.9260
H7	1.0909	2.1543	2.1881	2.5649	3.2880	1.7794		3.1062	2.4327
H8	2.2261	1.1079	2.7283	2.0181	2.7060	2.5988	3.1062		3.7082
H9	2.2422	3.3436	1.1097	4.1848	2.0135	2.9260	2.4327	3.7082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.686	C1	C2	H8	114.441
C1	C3	O5	122.916	C1	C3	H9	116.148
C2	C1	C3	111.381	C2	C1	H6	106.782
C2	C1	H7	109.694	C3	C1	H6	107.126
C3	C1	H7	112.867	O4	C2	H8	121.873
O5	C3	H9	120.926	H6	C1	H7	108.741

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/6-311G*

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	-0.549
2	C	0.123
3	C	0.098
4	O	-0.262
5	O	-0.271
6	H	0.263
7	H	0.237
8	H	0.182
9	H	0.180

	x	y	z	Total
	0.882	1.831	0.434	2.078
CHELPG
AIM
ESP

	x	y	z
x	6.947	-0.191	0.064
y	-0.191	5.550	-0.538
z	0.064	-0.538	4.160

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)