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	hartrees
Energy at 0K	-267.052144
Energy at 298.15K
HF Energy	-267.052144
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	2972	2.28
2	A	3052	2894	1.60
3	A	3012	2857	63.04
4	A	2962	2810	121.91
5	A	1883	1786	118.17
6	A	1872	1776	193.83
7	A	1467	1391	8.80
8	A	1451	1376	11.80
9	A	1447	1372	25.90
10	A	1347	1278	31.45
11	A	1240	1176	4.13
12	A	1110	1053	15.36
13	A	1082	1026	50.67
14	A	937	889	8.72
15	A	874	829	4.34
16	A	705	668	9.22
17	A	641	608	5.51
18	A	467	443	12.22
19	A	240	228	13.24
20	A	92	87	0.44
21	A	18i	17i	13.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.857	0.097
C2	-1.401	0.332	-0.089
C3	1.040	-0.239	0.295
O4	-1.696	-0.837	-0.072
O5	2.099	-0.260	-0.278
H6	0.009	1.515	0.981
H7	0.296	1.482	-0.756
H8	-2.170	1.116	-0.254
H9	0.753	-1.034	1.011

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5160	1.5185	2.4091	2.3996	1.1009	1.0962	2.2223	2.2284
C2	1.5160		2.5360	1.2050	3.5542	2.1287	2.1562	1.1109	2.7770
C3	1.5185	2.5360		2.8242	1.2043	2.1468	2.1500	3.5277	1.1073
O4	2.4091	1.2050	2.8242		3.8433	3.0892	3.1323	2.0173	2.6845
O5	2.3996	3.5542	1.2043	3.8433		3.0169	2.5518	4.4853	2.0182
H6	1.1009	2.1287	2.1468	3.0892	3.0169		1.7612	2.5364	2.6550
H7	1.0962	2.1562	2.1500	3.1323	2.5518	1.7612		2.5440	3.1084
H8	2.2223	1.1109	3.5277	2.0173	4.4853	2.5364	2.5440		3.8425
H9	2.2284	2.7770	1.1073	2.6845	2.0182	2.6550	3.1084	3.8425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.205	C1	C2	H8	114.678
C1	C3	O5	123.183	C1	C3	H9	115.238
C2	C1	C3	113.385	C2	C1	H6	107.811
C2	C1	H7	110.230	C3	C1	H6	109.045
C3	C1	H7	109.563	O4	C2	H8	121.116
O5	C3	H9	121.579	H6	C1	H7	106.561

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: wB97X-D/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	-0.507
2	C	0.247
3	C	0.272
4	O	-0.380
5	O	-0.390
6	H	0.222
7	H	0.227
8	H	0.147
9	H	0.162

	x	y	z	Total
	-1.378	2.606	1.009	3.116
CHELPG
AIM
ESP

	x	y	z
x	6.061	-0.043	-0.298
y	-0.043	5.432	-0.306
z	-0.298	-0.306	3.655

<r²>	124.262
(<r²>)^1/2	11.147

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)