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	hartrees
Energy at 0K	-266.834041
Energy at 298.15K	-266.838135
Nuclear repulsion energy	155.043132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3040	8.01
2	A	2983	2940	0.73
3	A	2864	2823	62.30
4	A	2841	2800	131.78
5	A	1796	1771	77.63
6	A	1748	1723	291.42
7	A	1418	1397	13.86
8	A	1378	1358	6.65
9	A	1369	1350	4.68
10	A	1235	1217	38.31
11	A	1157	1140	17.91
12	A	1051	1036	1.84
13	A	1032	1017	104.53
14	A	915	902	19.29
15	A	837	825	55.65
16	A	778	767	8.50
17	A	551	543	10.20
18	A	455	448	9.48
19	A	244	241	6.59
20	A	113	112	13.08
21	A	66	65	8.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.750	0.318
C2	-1.056	-0.365	0.127
C3	1.314	0.348	-0.295
O4	-2.199	-0.171	-0.239
O5	1.927	-0.648	0.057
H6	0.135	0.841	1.411
H7	-0.412	1.699	-0.077
H8	-0.663	-1.387	0.358
H9	1.687	1.002	-1.126

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5334	1.5221	2.4303	2.4105	1.1080	1.1008	2.2320	2.2496
C2	1.5334		2.5106	1.2158	2.9969	2.1263	2.1716	1.1201	3.3107
C3	1.5221	2.5106		3.5518	1.2208	2.1316	2.2033	2.7102	1.1213
O4	2.4303	1.2158	3.5518		4.1638	3.0325	2.5917	2.0488	4.1549
O5	2.4105	2.9969	1.2208	4.1638		2.6945	3.3163	2.7096	2.0442
H6	1.1080	2.1263	2.1316	3.0325	2.6945		1.8030	2.5906	2.9780
H7	1.1008	2.1716	2.2033	2.5917	3.3163	1.8030		3.1274	2.4478
H8	2.2320	1.1201	2.7102	2.0488	2.7096	2.5906	3.1274		3.6651
H9	2.2496	3.3107	1.1213	4.1549	2.0442	2.9780	2.4478	3.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.848	C1	C2	H8	113.617
C1	C3	O5	122.624	C1	C3	H9	115.815
C2	C1	C3	110.506	C2	C1	H6	106.098
C2	C1	H7	109.969	C3	C1	H6	107.232
C3	C1	H7	113.314	O4	C2	H8	122.536
O5	C3	H9	121.516	H6	C1	H7	109.428

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: PBEPBE/6-31G*

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	-0.442
2	C	0.222
3	C	0.196
4	O	-0.330
5	O	-0.341
6	H	0.223
7	H	0.189
8	H	0.146
9	H	0.137

	x	y	z	Total
	0.659	1.667	0.411	1.839
CHELPG
AIM
ESP

	x	y	z
x	7.549	-0.123	-0.002
y	-0.123	5.377	-0.568
z	-0.002	-0.568	4.072

<r²>	128.320
(<r²>)^1/2	11.328

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)