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	hartrees
Energy at 0K	-267.100404
Energy at 298.15K	-267.104384
Nuclear repulsion energy	154.045662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2982	6.51
2	A	3047	2929	39.33
3	A	3025	2908	6.19
4	A	2989	2873	105.95
5	A	1707	1641	71.58
6	A	1692	1627	200.68
7	A	1447	1391	44.85
8	A	1427	1372	7.91
9	A	1417	1362	2.25
10	A	1329	1278	32.03
11	A	1223	1176	4.14
12	A	1095	1053	10.04
13	A	1076	1035	61.61
14	A	935	898	7.15
15	A	875	841	2.54
16	A	706	679	15.03
17	A	620	596	15.08
18	A	459	441	12.87
19	A	215	206	14.57
20	A	58	56	25.71
21	A	42	41	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	0.802	0.097
C2	-1.026	-0.353	0.086
C3	1.421	0.388	-0.084
O4	-2.242	-0.188	-0.116
O5	1.832	-0.783	-0.009
H6	-0.113	1.319	1.070
H7	-0.316	1.553	-0.653
H8	-0.604	-1.355	0.276
H9	2.123	1.222	-0.281

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5249	1.5203	2.4315	2.4485	1.1047	1.0985	2.2392	2.2265
C2	1.5249		2.5621	1.2433	2.8919	2.1440	2.1639	1.1035	3.5399
C3	1.5203	2.5621		3.7074	1.2434	2.1330	2.1668	2.6958	1.1080
O4	2.4315	1.2433	3.7074		4.1185	2.8643	2.6507	2.0489	4.5895
O5	2.4485	2.8919	1.2434	4.1185		3.0603	3.2377	2.5188	2.0442
H6	1.1047	2.1440	2.1330	2.8643	3.0603		1.7508	2.8316	2.6141
H7	1.0985	2.1639	2.1668	2.6507	3.2377	1.7508		3.0661	2.4888
H8	2.2392	1.1035	2.6958	2.0489	2.5188	2.8316	3.0661		3.7932
H9	2.2265	3.5399	1.1080	4.5895	2.0442	2.6141	2.4888	3.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.565	C1	C2	H8	115.918
C1	C3	O5	124.435	C1	C3	H9	114.903
C2	C1	C3	114.567	C2	C1	H6	108.175
C2	C1	H7	110.086	C3	C1	H6	107.644
C3	C1	H7	110.638	O4	C2	H8	121.515
O5	C3	H9	120.657	H6	C1	H7	105.247

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/SDD

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	-0.452
2	C	-0.009
3	C	-0.005
4	O	-0.214
5	O	-0.216
6	H	0.250
7	H	0.254
8	H	0.215
9	H	0.178

	x	y	z	Total
	1.626	2.792	0.475	3.266
CHELPG
AIM
ESP

	x	y	z
x	6.346	-0.261	0.121
y	-0.261	5.333	-0.137
z	0.121	-0.137	3.227

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)