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	hartrees
Energy at 0K	-267.099521
Energy at 298.15K	-267.103505
Nuclear repulsion energy	154.061979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	2981	6.29
2	A	3048	2930	39.12
3	A	3025	2908	6.38
4	A	2990	2874	105.26
5	A	1706	1639	70.90
6	A	1691	1626	197.97
7	A	1447	1390	44.37
8	A	1428	1373	9.12
9	A	1418	1363	2.06
10	A	1330	1278	31.94
11	A	1224	1176	3.88
12	A	1095	1053	10.46
13	A	1077	1035	60.60
14	A	935	899	7.12
15	A	876	842	2.36
16	A	705	677	15.17
17	A	621	597	15.33
18	A	459	441	12.94
19	A	215	206	14.70
20	A	59	57	23.80
21	A	44	42	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	0.803	0.093
C2	-1.025	-0.353	0.085
C3	1.421	0.388	-0.080
O4	-2.242	-0.188	-0.113
O5	1.832	-0.783	-0.011
H6	-0.118	1.327	1.061
H7	-0.313	1.547	-0.664
H8	-0.603	-1.354	0.276
H9	2.125	1.224	-0.265

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5245	1.5198	2.4312	2.4485	1.1046	1.0986	2.2388	2.2256
C2	1.5245		2.5616	1.2434	2.8908	2.1441	2.1636	1.1034	3.5402
C3	1.5198	2.5616		3.7079	1.2434	2.1331	2.1658	2.6942	1.1079
O4	2.4312	1.2434	3.7079		4.1178	2.8609	2.6525	2.0489	4.5915
O5	2.4485	2.8908	1.2434	4.1178		3.0662	3.2336	2.5168	2.0442
H6	1.1046	2.1441	2.1331	2.8609	3.0662		1.7504	2.8351	2.6076
H7	1.0986	2.1636	2.1658	2.6525	3.2336	1.7504		3.0639	2.4911
H8	2.2388	1.1034	2.6942	2.0489	2.5168	2.8351	3.0639		3.7918
H9	2.2256	3.5402	1.1079	4.5915	2.0442	2.6076	2.4911	3.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.564	C1	C2	H8	115.918
C1	C3	O5	124.471	C1	C3	H9	114.863
C2	C1	C3	114.585	C2	C1	H6	108.218
C2	C1	H7	110.079	C3	C1	H6	107.688
C3	C1	H7	110.579	O4	C2	H8	121.516
O5	C3	H9	120.661	H6	C1	H7	105.210

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/LANL2DZ

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	-0.446
2	C	-0.012
3	C	-0.010
4	O	-0.217
5	O	-0.218
6	H	0.251
7	H	0.255
8	H	0.216
9	H	0.181

	x	y	z	Total
	1.632	2.804	0.475	3.278
CHELPG
AIM
ESP

	x	y	z
x	6.328	-0.262	0.122
y	-0.262	5.330	-0.133
z	0.122	-0.133	3.209

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)