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	hartrees
Energy at 0K	-265.963144
Energy at 298.15K	-265.967354
Nuclear repulsion energy	155.292860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	2961	17.36
2	A	3149	2953	20.03
3	A	3103	2910	69.61
4	A	3085	2893	13.09
5	A	1790	1678	72.77
6	A	1781	1670	137.50
7	A	1539	1443	32.34
8	A	1496	1403	2.39
9	A	1486	1394	9.01
10	A	1407	1319	23.86
11	A	1291	1210	2.35
12	A	1160	1088	13.79
13	A	1128	1058	47.33
14	A	983	922	3.72
15	A	919	862	4.00
16	A	745	699	11.68
17	A	681	639	11.87
18	A	484	454	13.90
19	A	247	232	17.02
20	A	95	89	2.40
21	A	35	33	20.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	0.823	0.111
C2	-1.020	-0.317	0.200
C3	1.410	0.375	-0.084
O4	-2.181	-0.210	-0.206
O5	1.771	-0.806	-0.058
H6	-0.076	1.419	1.036
H7	-0.321	1.496	-0.701
H8	-0.670	-1.244	0.662
H9	2.145	1.173	-0.252

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5170	1.5142	2.4138	2.4293	1.1007	1.0957	2.2356	2.2252
C2	1.5170		2.5422	1.2349	2.8448	2.1446	2.1413	1.0936	3.5263
C3	1.5142	2.5422		3.6405	1.2352	2.1332	2.1525	2.7395	1.0974
O4	2.4138	1.2349	3.6405		3.9992	2.9369	2.5720	2.0263	4.5415
O5	2.4293	2.8448	1.2352	3.9992		3.0911	3.1760	2.5821	2.0233
H6	1.1007	2.1446	2.1332	2.9369	3.0911		1.7558	2.7537	2.5785
H7	1.0957	2.1413	2.1525	2.5720	3.1760	1.7558		3.0801	2.5266
H8	2.2356	1.0936	2.7395	2.0263	2.5821	2.7537	3.0801		3.8209
H9	2.2252	3.5263	1.0974	4.5415	2.0233	2.5785	2.5266	3.8209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.263	C1	C2	H8	116.884
C1	C3	O5	123.843	C1	C3	H9	115.956
C2	C1	C3	113.999	C2	C1	H6	108.989
C2	C1	H7	109.019	C3	C1	H6	108.295
C3	C1	H7	110.091	O4	C2	H8	120.843
O5	C3	H9	120.200	H6	C1	H7	106.146

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CISD/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	-0.547
2	C	0.360
3	C	0.335
4	O	-0.514
5	O	-0.508
6	H	0.236
7	H	0.243
8	H	0.210
9	H	0.184

	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: CISD/6-31G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)