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	hartrees
Energy at 0K	-265.843683
Energy at 298.15K	-265.847876
Nuclear repulsion energy	157.803704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3027	3.36
2	A	2960	2928	7.56
3	A	2832	2801	36.48
4	A	2815	2784	103.99
5	A	1824	1805	113.57
6	A	1772	1752	302.98
7	A	1352	1337	24.68
8	A	1344	1329	5.71
9	A	1326	1311	4.35
10	A	1225	1212	58.68
11	A	1126	1114	29.01
12	A	1055	1044	9.74
13	A	1038	1026	84.04
14	A	936	926	15.42
15	A	830	821	52.39
16	A	762	753	12.20
17	A	562	556	11.67
18	A	463	458	11.22
19	A	232	230	7.12
20	A	136	135	16.72
21	A	86	85	8.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.020	0.760	0.273
C2	-1.311	0.357	-0.260
C3	1.013	-0.355	0.088
O4	-1.844	-0.674	0.065
O5	2.163	-0.177	-0.196
H6	-0.093	0.872	1.367
H7	0.414	1.697	-0.141
H8	-1.778	1.042	-1.012
H9	0.572	-1.373	0.236

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4896	1.5039	2.3610	2.3852	1.1060	1.0977	2.2283	2.2038
C2	1.4896		2.4550	1.2047	3.5157	2.0965	2.1879	1.1197	2.6047
C3	1.5039	2.4550		2.8743	1.1985	2.0894	2.1504	3.3090	1.1198
O4	2.3610	1.2047	2.8743		4.0463	2.6739	3.2806	2.0269	2.5206
O5	2.3852	3.5157	1.1985	4.0463		2.9387	2.5646	4.2054	2.0378
H6	1.1060	2.0965	2.0894	2.6739	2.9387		1.7926	2.9203	2.6005
H7	1.0977	2.1879	2.1504	3.2806	2.5646	1.7926		2.4480	3.0982
H8	2.2283	1.1197	3.3090	2.0269	4.2054	2.9203	2.4480		3.5937
H9	2.2038	2.6047	1.1198	2.5206	2.0378	2.6005	3.0982	3.5937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.038	C1	C2	H8	116.575
C1	C3	O5	123.524	C1	C3	H9	113.462
C2	C1	C3	110.188	C2	C1	H6	106.809
C2	C1	H7	114.623	C3	C1	H6	105.347
C3	C1	H7	110.516	O4	C2	H8	121.343
O5	C3	H9	123.014	H6	C1	H7	108.867

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: LSDA/cc-pVTZ

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	-0.197
2	C	0.069
3	C	0.086
4	O	-0.206
5	O	-0.184
6	H	0.159
7	H	0.122
8	H	0.073
9	H	0.077

	x	y	z	Total
	-0.861	1.942	0.348	2.153
CHELPG
AIM
ESP

	x	y	z
x	8.288	-0.005	0.114
y	-0.005	6.237	-0.456
z	0.114	-0.456	4.671

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)