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	hartrees
Energy at 0K	-266.052914
Energy at 298.15K	-266.057044
HF Energy	-265.539896
Nuclear repulsion energy	152.619996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2987	11.41
2	A	3053	2947	59.35
3	A	3021	2917	66.43
4	A	3007	2902	49.08
5	A	1593	1537	50.74
6	A	1577	1522	77.51
7	A	1485	1433	40.42
8	A	1423	1374	1.97
9	A	1414	1365	4.16
10	A	1339	1293	26.21
11	A	1234	1191	7.10
12	A	1109	1071	21.98
13	A	1060	1023	32.66
14	A	931	899	2.35
15	A	851	822	9.02
16	A	716	691	6.86
17	A	640	618	7.53
18	A	455	440	11.12
19	A	231	223	13.49
20	A	106	103	1.62
21	A	62	60	15.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.883	0.103
C2	-1.046	-0.235	0.325
C3	1.423	0.358	-0.103
O4	-2.149	-0.282	-0.300
O5	1.739	-0.871	-0.070
H6	-0.007	1.555	0.987
H7	-0.309	1.493	-0.770
H8	-0.791	-1.000	1.083
H9	2.194	1.134	-0.293

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5392	1.5408	2.4678	2.4836	1.1105	1.1062	2.2609	2.2541
C2	1.5392		2.5747	1.2686	2.8844	2.1726	2.1739	1.1069	3.5709
C3	1.5408	2.5747		3.6341	1.2688	2.1599	2.1759	2.8543	1.1104
O4	2.4678	1.2686	3.6341		3.9397	3.1012	2.5989	2.0672	4.5678
O5	2.4836	2.8844	1.2688	3.9397		3.1701	3.2052	2.7832	2.0673
H6	1.1105	2.1726	2.1599	3.1012	3.1701		1.7843	2.6738	2.5805
H7	1.1062	2.1739	2.1759	2.5989	3.2052	1.7843		3.1429	2.5734
H8	2.2609	1.1069	2.8543	2.0672	2.7832	2.6738	3.1429		3.9180
H9	2.2541	3.5709	1.1104	4.5678	2.0673	2.5805	2.5734	3.9180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.728	C1	C2	H8	116.445
C1	C3	O5	123.965	C1	C3	H9	115.515
C2	C1	C3	113.431	C2	C1	H6	109.082
C2	C1	H7	109.430	C3	C1	H6	108.008
C3	C1	H7	109.484	O4	C2	H8	120.816
O5	C3	H9	120.519	H6	C1	H7	107.209

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/SDD

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	-0.455
2	C	0.196
3	C	0.164
4	O	-0.371
5	O	-0.376
6	H	0.221
7	H	0.247
8	H	0.188
9	H	0.186

	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/SDD

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)