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	hartrees
Energy at 0K	-265.657082
Energy at 298.15K	-265.661179
Nuclear repulsion energy	155.401687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	2968	0.30
2	A	3041	2934	1.01
3	A	2994	2889	44.92
4	A	2933	2830	125.18
5	A	1744	1683	75.64
6	A	1735	1674	99.72
7	A	1463	1411	31.05
8	A	1447	1396	12.16
9	A	1433	1383	1.90
10	A	1315	1268	33.49
11	A	1264	1219	0.26
12	A	1119	1080	0.16
13	A	1037	1000	88.58
14	A	914	882	7.04
15	A	913	881	5.11
16	A	690	666	11.62
17	A	630	608	11.83
18	A	462	445	9.19
19	A	241	232	13.01
20	A	117	113	8.73
21	A	17	16	5.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.838	0.024
C2	-1.001	-0.333	0.021
C3	1.419	0.374	-0.023
O4	-2.222	-0.208	-0.029
O5	1.769	-0.806	-0.000
H6	-0.175	1.442	0.932
H7	-0.230	1.509	-0.821
H8	-0.501	-1.313	0.068
H9	2.155	1.197	-0.078

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5263	1.5150	2.4368	2.4315	1.1011	1.0989	2.2044	2.2091
C2	1.5263		2.5216	1.2288	2.8099	2.1593	2.1665	1.1011	3.5087
C3	1.5150	2.5216		3.6877	1.2311	2.1437	2.1553	2.5578	1.1053
O4	2.4368	1.2288	3.6877		4.0359	2.7992	2.7463	2.0476	4.5977
O5	2.4315	2.8099	1.2311	4.0359		3.1148	3.1670	2.3270	2.0412
H6	1.1011	2.1593	2.1437	2.7992	3.1148		1.7557	2.9055	2.5521
H7	1.0989	2.1665	2.1553	2.7463	3.1670	1.7557		2.9709	2.5181
H8	2.2044	1.1011	2.5578	2.0476	2.3270	2.9055	2.9709		3.6575
H9	2.2091	3.5087	1.1053	4.5977	2.0412	2.5521	2.5181	3.6575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.013	C1	C2	H8	113.076
C1	C3	O5	124.293	C1	C3	H9	114.022
C2	C1	C3	112.013	C2	C1	H6	109.475
C2	C1	H7	110.170	C3	C1	H6	109.027
C3	C1	H7	110.073	O4	C2	H8	122.911
O5	C3	H9	121.685	H6	C1	H7	105.890

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/3-21G

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	-0.610
2	C	0.269
3	C	0.260
4	O	-0.415
5	O	-0.401
6	H	0.264
7	H	0.259
8	H	0.198
9	H	0.176

	x	y	z	Total
	1.427	2.414	0.100	2.806
CHELPG
AIM
ESP

	x	y	z
x	5.806	-0.044	0.016
y	-0.044	5.119	-0.051
z	0.016	-0.051	2.780

<r²>	127.327
(<r²>)^1/2	11.284

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)