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	hartrees
Energy at 0K	-266.030393
Energy at 298.15K	-266.034582
HF Energy	-265.494957
Nuclear repulsion energy	154.008835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2951	7.10
2	A	3068	2915	51.60
3	A	3043	2891	28.28
4	A	3026	2875	76.99
5	A	1634	1552	37.14
6	A	1625	1544	59.78
7	A	1514	1439	33.85
8	A	1451	1378	1.75
9	A	1446	1374	4.16
10	A	1356	1288	29.44
11	A	1252	1189	3.17
12	A	1127	1071	22.02
13	A	1084	1030	34.04
14	A	959	911	3.71
15	A	879	835	8.68
16	A	733	697	5.02
17	A	663	630	6.51
18	A	472	448	11.14
19	A	245	233	13.08
20	A	111	105	1.37
21	A	43	41	12.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.873	0.104
C2	-1.030	-0.238	0.314
C3	1.408	0.358	-0.100
O4	-2.134	-0.275	-0.290
O5	1.722	-0.862	-0.070
H6	-0.015	1.549	0.978
H7	-0.319	1.475	-0.765
H8	-0.764	-1.017	1.045
H9	2.178	1.126	-0.287

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5224	1.5227	2.4458	2.4577	1.1054	1.1015	2.2417	2.2377
C2	1.5224		2.5438	1.2593	2.8478	2.1595	2.1462	1.1003	3.5376
C3	1.5227	2.5438		3.6031	1.2600	2.1468	2.1614	2.8147	1.1036
O4	2.4458	1.2593	3.6031		3.9068	3.0698	2.5657	2.0515	4.5341
O5	2.4577	2.8478	1.2600	3.9068		3.1512	3.1796	2.7296	2.0509
H6	1.1054	2.1595	2.1468	3.0698	3.1512		1.7713	2.6739	2.5678
H7	1.1015	2.1462	2.1614	2.5657	3.1796	1.7713		3.1121	2.5662
H8	2.2417	1.1003	2.8147	2.0515	2.7296	2.6739	3.1121		3.8765
H9	2.2377	3.5376	1.1036	4.5341	2.0509	2.5678	2.5662	3.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.824	C1	C2	H8	116.537
C1	C3	O5	123.795	C1	C3	H9	115.955
C2	C1	C3	113.311	C2	C1	H6	109.507
C2	C1	H7	108.697	C3	C1	H6	108.498
C3	C1	H7	109.863	O4	C2	H8	120.631
O5	C3	H9	120.250	H6	C1	H7	106.759

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/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	-0.544
2	C	0.373
3	C	0.339
4	O	-0.520
5	O	-0.516
6	H	0.229
7	H	0.247
8	H	0.202
9	H	0.189

	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>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)