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	hartrees
Energy at 0K	-265.736909
Energy at 298.15K	-265.741081
Nuclear repulsion energy	157.202113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3020	2.68
2	A	2977	2921	6.48
3	A	2855	2802	41.16
4	A	2837	2784	108.90
5	A	1842	1808	113.90
6	A	1794	1761	233.67
7	A	1366	1341	21.70
8	A	1355	1330	9.58
9	A	1336	1311	4.25
10	A	1234	1211	62.46
11	A	1131	1110	24.17
12	A	1058	1038	21.85
13	A	1039	1020	65.57
14	A	939	922	15.72
15	A	819	804	35.56
16	A	748	734	11.64
17	A	564	553	11.26
18	A	460	451	10.82
19	A	223	219	5.81
20	A	143	141	16.41
21	A	91	89	7.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	0.780	0.238
C2	-1.339	0.366	-0.231
C3	1.005	-0.350	0.070
O4	-1.815	-0.710	0.064
O5	2.176	-0.184	-0.173
H6	-0.057	0.948	1.332
H7	0.401	1.705	-0.221
H8	-1.883	1.087	-0.897
H9	0.539	-1.365	0.193

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4955	1.5090	2.3695	2.3970	1.1094	1.1015	2.2371	2.2068
C2	1.4955		2.4694	1.2130	3.5575	2.1041	2.1956	1.1228	2.5888
C3	1.5090	2.4694		2.8430	1.2069	2.0993	2.1625	3.3683	1.1228
O4	2.3695	1.2130	2.8430		4.0320	2.7296	3.2901	2.0392	2.4470
O5	2.3970	3.5575	1.2069	4.0320		2.9206	2.5924	4.3142	2.0508
H6	1.1094	2.1041	2.0993	2.7296	2.9206		1.7874	2.8857	2.6461
H7	1.1015	2.1956	2.1625	3.2901	2.5924	1.7874		2.4610	3.1009
H8	2.2371	1.1228	3.3683	2.0392	4.3142	2.8857	2.4610		3.6152
H9	2.2068	2.5888	1.1228	2.4470	2.0508	2.6461	3.1009	3.6152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.712	C1	C2	H8	116.677
C1	C3	O5	123.534	C1	C3	H9	113.154
C2	C1	C3	110.554	C2	C1	H6	106.816
C2	C1	H7	114.587	C3	C1	H6	105.577
C3	C1	H7	110.902	O4	C2	H8	121.584
O5	C3	H9	123.312	H6	C1	H7	107.886

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: LSDA/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	-0.398
2	C	0.197
3	C	0.224
4	O	-0.334
5	O	-0.328
6	H	0.220
7	H	0.175
8	H	0.115
9	H	0.129

	x	y	z	Total
	-0.942	2.017	0.360	2.255
CHELPG
AIM
ESP

	x	y	z
x	7.451	-0.006	0.108
y	-0.006	5.582	-0.441
z	0.108	-0.441	3.811

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)