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	hartrees
Energy at 0K	-266.575497
Energy at 298.15K	-266.579749
HF Energy	-265.659198
Nuclear repulsion energy	157.541454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2978	2.01
2	A	3078	2916	2.67
3	A	3013	2855	58.29
4	A	2987	2830	91.73
5	A	1842	1745	121.25
6	A	1826	1730	126.39
7	A	1466	1389	17.32
8	A	1453	1376	5.46
9	A	1439	1364	14.52
10	A	1344	1274	29.90
11	A	1234	1169	3.58
12	A	1116	1057	17.98
13	A	1084	1027	25.42
14	A	947	897	6.93
15	A	872	826	7.11
16	A	715	677	2.57
17	A	661	626	8.45
18	A	468	444	11.06
19	A	244	231	13.32
20	A	127	120	2.09
21	A	67	63	8.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.894	0.076
C2	-1.033	-0.182	0.341
C3	1.391	0.312	-0.098
O4	-2.042	-0.304	-0.306
O5	1.628	-0.872	-0.061
H6	0.030	1.597	0.919
H7	-0.275	1.465	-0.814
H8	-0.805	-0.853	1.187
H9	2.196	1.051	-0.268

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5170	1.5148	2.4015	2.4028	1.0978	1.0940	2.2227	2.2248
C2	1.5170		2.5121	1.2055	2.7775	2.1510	2.1498	1.1042	3.5095
C3	1.5148	2.5121		3.4945	1.2071	2.1303	2.1495	2.7979	1.1065
O4	2.4015	1.2055	3.4945		3.7220	3.0672	2.5518	2.0162	4.4500
O5	2.4028	2.7775	1.2071	3.7220		3.0993	3.1063	2.7335	2.0159
H6	1.0978	2.1510	2.1303	3.0672	3.0993		1.7647	2.6023	2.5296
H7	1.0940	2.1498	2.1495	2.5518	3.1063	1.7647		3.1084	2.5642
H8	2.2227	1.1042	2.7979	2.0162	2.7335	2.6023	3.1084		3.8404
H9	2.2248	3.5095	1.1065	4.4500	2.0159	2.5296	2.5642	3.8404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.380	C1	C2	H8	115.079
C1	C3	O5	123.561	C1	C3	H9	115.272
C2	C1	C3	111.910	C2	C1	H6	109.658
C2	C1	H7	109.785	C3	C1	H6	108.200
C3	C1	H7	109.917	O4	C2	H8	121.539
O5	C3	H9	121.167	H6	C1	H7	107.246

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: QCISD/6-31G(2df,p)

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	-0.421
2	C	0.273
3	C	0.232
4	O	-0.370
5	O	-0.365
6	H	0.174
7	H	0.190
8	H	0.145
9	H	0.143

	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>	120.763
(<r²>)^1/2	10.989

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)