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	hartrees
Energy at 0K	-264.677625
Energy at 298.15K	-264.681795
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	2951	1.30
2	A	3037	2919	1.99
3	A	3011	2893	40.16
4	A	2944	2829	108.86
5	A	1675	1610	39.99
6	A	1671	1606	73.26
7	A	1506	1447	29.17
8	A	1457	1400	3.87
9	A	1446	1389	3.44
10	A	1330	1279	24.72
11	A	1266	1216	0.27
12	A	1111	1068	0.19
13	A	1035	995	76.15
14	A	910	874	0.39
15	A	903	868	9.27
16	A	682	655	11.53
17	A	669	643	8.54
18	A	457	439	8.04
19	A	247	238	12.83
20	A	130	124	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>	0.000
(<r²>)^1/2	0.000

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)