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	hartrees
Energy at 0K	-266.391689
Energy at 298.15K	-266.395792
HF Energy	-265.635800
Nuclear repulsion energy	155.990718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3013	4.75
2	A	3118	2920	0.18
3	A	3076	2880	47.46
4	A	3040	2847	106.01
5	A	1792	1678	60.43
6	A	1769	1656	142.82
7	A	1491	1396	16.88
8	A	1453	1361	2.64
9	A	1446	1354	8.52
10	A	1335	1251	30.74
11	A	1232	1154	7.47
12	A	1109	1038	0.37
13	A	1103	1033	73.53
14	A	970	908	11.98
15	A	874	818	5.33
16	A	788	738	7.42
17	A	592	554	9.05
18	A	472	442	10.05
19	A	235	220	9.82
20	A	83	78	10.94
21	A	40	37	11.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	0.780	0.244
C2	-1.024	-0.354	0.124
C3	1.355	0.371	-0.222
O4	-2.186	-0.181	-0.213
O5	1.837	-0.725	0.031
H6	0.057	1.040	1.305
H7	-0.398	1.654	-0.287
H8	-0.630	-1.351	0.368
H9	1.921	1.119	-0.802

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5163	1.5124	2.4089	2.4032	1.0956	1.0887	2.2193	2.2347
C2	1.5163		2.5114	1.2214	2.8867	2.1225	2.1434	1.1005	3.4209
C3	1.5124	2.5114		3.5836	1.2238	2.1127	2.1732	2.6937	1.1028
O4	2.4089	1.2214	3.5836		4.0664	2.9704	2.5637	2.0317	4.3479
O5	2.4032	2.8867	1.2238	4.0664		2.8119	3.2796	2.5672	2.0252
H6	1.0956	2.1225	2.1127	2.9704	2.8119		1.7660	2.6583	2.8144
H7	1.0887	2.1434	2.1732	2.5637	3.2796	1.7660		3.0853	2.4348
H8	2.2193	1.1005	2.6937	2.0317	2.5672	2.6583	3.0853		3.7391
H9	2.2347	3.4209	1.1028	4.3479	2.0252	2.8144	2.4348	3.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.901	C1	C2	H8	115.086
C1	C3	O5	122.529	C1	C3	H9	116.538
C2	C1	C3	112.031	C2	C1	H6	107.614
C2	C1	H7	109.636	C3	C1	H6	107.128
C3	C1	H7	112.315	O4	C2	H8	122.013
O5	C3	H9	120.931	H6	C1	H7	107.891

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/6-31G**

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	-0.412
2	C	0.387
3	C	0.355
4	O	-0.495
5	O	-0.492
6	H	0.194
7	H	0.177
8	H	0.152
9	H	0.135

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	126.909
(<r²>)^1/2	11.265

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)