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	hartrees
Energy at 0K	-264.677625
Energy at 298.15K	-264.681804
HF Energy	-264.129770
Nuclear repulsion energy	154.126581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	2976	1.30
2	A	3037	2944	1.99
3	A	3011	2918	40.16
4	A	2944	2853	108.86
5	A	1675	1624	39.99
6	A	1671	1620	73.26
7	A	1506	1459	29.17
8	A	1457	1412	3.87
9	A	1446	1401	3.44
10	A	1330	1289	24.72
11	A	1266	1227	0.27
12	A	1111	1077	0.19
13	A	1035	1003	76.15
14	A	910	882	0.39
15	A	903	875	9.27
16	A	682	661	11.53
17	A	669	649	8.54
18	A	457	442	8.04
19	A	247	240	12.83
20	A	130	126	8.01
21	A	39	38	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	0.851	0.000
C2	-1.002	-0.336	0.000
C3	1.432	0.381	-0.000
O4	-2.240	-0.210	-0.000
O5	1.777	-0.817	-0.000
H6	-0.204	1.483	0.885
H7	-0.205	1.483	-0.884
H8	-0.511	-1.322	0.001
H9	2.181	1.194	-0.000

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5391	1.5296	2.4573	2.4537	1.1021	1.1022	2.2271	2.2307
C2	1.5391		2.5381	1.2440	2.8203	2.1746	2.1746	1.1010	3.5322
C3	1.5296	2.5381		3.7193	1.2457	2.1626	2.1625	2.5840	1.1057
O4	2.4573	1.2440	3.7193		4.0622	2.7912	2.7906	2.0554	4.6383
O5	2.4537	2.8203	1.2457	4.0622		3.1614	3.1615	2.3435	2.0511
H6	1.1021	2.1746	2.1626	2.7912	3.1614		1.7695	2.9567	2.5605
H7	1.1022	2.1746	2.1625	2.7906	3.1615	1.7695		2.9571	2.5604
H8	2.2271	1.1010	2.5840	2.0554	2.3435	2.9567	2.9571		3.6852
H9	2.2307	3.5322	1.1057	4.6383	2.0511	2.5605	2.5604	3.6852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.653	C1	C2	H8	114.013
C1	C3	O5	123.962	C1	C3	H9	114.702
C2	C1	C3	111.600	C2	C1	H6	109.730
C2	C1	H7	109.726	C3	C1	H6	109.441
C3	C1	H7	109.435	O4	C2	H8	122.334
O5	C3	H9	121.337	H6	C1	H7	106.788

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: QCISD/3-21G

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	-0.695
2	C	0.353
3	C	0.341
4	O	-0.523
5	O	-0.516
6	H	0.287
7	H	0.287
8	H	0.249
9	H	0.217

<r²>	129.612
(<r²>)^1/2	11.385

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)