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	hartrees
Energy at 0K	-267.160808
Energy at 298.15K	-267.164920
Nuclear repulsion energy	155.617785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3023	7.35
2	A	3037	2928	0.41
3	A	2968	2862	41.91
4	A	2943	2838	99.60
5	A	1824	1759	77.98
6	A	1783	1719	378.30
7	A	1449	1397	15.06
8	A	1412	1361	9.37
9	A	1404	1354	5.81
10	A	1287	1241	32.23
11	A	1197	1154	13.18
12	A	1091	1052	2.21
13	A	1059	1021	95.00
14	A	937	903	18.18
15	A	870	839	37.41
16	A	794	766	9.93
17	A	563	543	12.21
18	A	467	450	11.19
19	A	246	238	8.25
20	A	97	93	20.19
21	A	45	44	12.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	0.732	0.314
C2	-1.060	-0.371	0.117
C3	1.317	0.348	-0.288
O4	-2.198	-0.157	-0.232
O5	1.932	-0.639	0.056
H6	0.125	0.831	1.400
H7	-0.408	1.675	-0.082
H8	-0.698	-1.397	0.324
H9	1.707	1.009	-1.089

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5264	1.5189	2.4125	2.4027	1.0998	1.0925	2.2336	2.2448
C2	1.5264		2.5157	1.2101	3.0045	2.1195	2.1559	1.1076	3.3185
C3	1.5189	2.5157		3.5516	1.2133	2.1222	2.1859	2.7346	1.1091
O4	2.4125	1.2101	3.5516		4.1685	3.0059	2.5654	2.0246	4.1646
O5	2.4027	3.0045	1.2133	4.1685		2.6898	3.2942	2.7499	2.0196
H6	1.0998	2.1195	2.1222	3.0059	2.6898		1.7868	2.6072	2.9543
H7	1.0925	2.1559	2.1859	2.5654	3.2942	1.7868		3.1119	2.4350
H8	2.2336	1.1076	2.7346	2.0246	2.7499	2.6072	3.1119		3.6833
H9	2.2448	3.3185	1.1091	4.1646	2.0196	2.9543	2.4350	3.6833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.253	C1	C2	H8	115.061
C1	C3	O5	122.745	C1	C3	H9	116.475
C2	C1	C3	111.398	C2	C1	H6	106.485
C2	C1	H7	109.707	C3	C1	H6	107.185
C3	C1	H7	112.643	O4	C2	H8	121.685
O5	C3	H9	120.766	H6	C1	H7	109.184

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/6-31+G**

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	-0.306
2	C	0.192
3	C	0.158
4	O	-0.356
5	O	-0.350
6	H	0.207
7	H	0.178
8	H	0.147
9	H	0.130

	x	y	z	Total
	0.934	1.912	0.375	2.160
CHELPG
AIM
ESP

	x	y	z
x	7.948	-0.334	0.129
y	-0.334	5.999	-0.514
z	0.129	-0.514	4.710

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)