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	hartrees
Energy at 0K	-267.083702
Energy at 298.15K	-267.087743
Nuclear repulsion energy	154.332228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3045	11.55
2	A	2944	2949	0.16
3	A	2806	2810	70.71
4	A	2776	2780	149.02
5	A	1757	1760	81.16
6	A	1711	1714	293.41
7	A	1374	1376	11.91
8	A	1350	1353	5.90
9	A	1342	1344	4.99
10	A	1216	1218	27.59
11	A	1137	1139	12.55
12	A	1041	1042	2.75
13	A	1013	1015	101.62
14	A	895	897	19.38
15	A	827	829	54.64
16	A	767	768	9.94
17	A	550	551	9.68
18	A	450	451	9.10
19	A	236	236	5.37
20	A	111	111	10.15
21	A	46	46	8.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	0.750	0.317
C2	-1.069	-0.366	0.130
C3	1.328	0.350	-0.288
O4	-2.210	-0.169	-0.245
O5	1.936	-0.655	0.050
H6	0.131	0.845	1.416
H7	-0.412	1.704	-0.083
H8	-0.677	-1.394	0.374
H9	1.716	1.031	-1.101

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5414	1.5319	2.4390	2.4236	1.1139	1.1064	2.2430	2.2596
C2	1.5414		2.5361	1.2170	3.0195	2.1345	2.1817	1.1277	3.3497
C3	1.5319	2.5361		3.5761	1.2215	2.1409	2.2153	2.7387	1.1296
O4	2.4390	1.2170	3.5761		4.1844	3.0433	2.6009	2.0579	4.1933
O5	2.4236	3.0195	1.2215	4.1844		2.7154	3.3314	2.7346	2.0534
H6	1.1139	2.1345	2.1409	3.0433	2.7154		1.8117	2.5981	2.9805
H7	1.1064	2.1817	2.2153	2.6009	3.3314	1.8117		3.1434	2.4532
H8	2.2430	1.1277	2.7387	2.0579	2.7346	2.5981	3.1434		3.7129
H9	2.2596	3.3497	1.1296	4.1933	2.0534	2.9805	2.4532	3.7129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.882	C1	C2	H8	113.441
C1	C3	O5	122.940	C1	C3	H9	115.374
C2	C1	C3	111.215	C2	C1	H6	105.871
C2	C1	H7	109.882	C3	C1	H6	106.965
C3	C1	H7	113.224	O4	C2	H8	122.677
O5	C3	H9	121.657	H6	C1	H7	109.367

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: BLYP/cc-pVDZ

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	0.013
2	C	0.123
3	C	0.112
4	O	-0.143
5	O	-0.157
6	H	0.061
7	H	0.012
8	H	-0.006
9	H	-0.013

	x	y	z	Total
	0.630	1.575	0.426	1.749
CHELPG
AIM
ESP

	x	y	z
x	7.628	-0.061	-0.070
y	-0.061	5.752	-0.622
z	-0.070	-0.622	4.291

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)