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	hartrees
Energy at 0K	-266.380323
Energy at 298.15K	-266.384587
HF Energy	-265.631583
Nuclear repulsion energy	157.087908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2964	2.77
2	A	3066	2902	4.05
3	A	3037	2874	59.96
4	A	3004	2844	95.36
5	A	1871	1771	98.29
6	A	1861	1761	114.36
7	A	1495	1415	23.63
8	A	1471	1393	3.73
9	A	1456	1378	12.87
10	A	1375	1301	31.18
11	A	1252	1185	2.97
12	A	1131	1071	21.01
13	A	1095	1036	22.86
14	A	964	912	5.11
15	A	885	838	7.14
16	A	727	688	4.00
17	A	674	638	9.25
18	A	482	456	12.10
19	A	254	240	14.14
20	A	122	116	2.05
21	A	61	58	9.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.884	0.083
C2	-1.031	-0.197	0.336
C3	1.393	0.322	-0.096
O4	-2.057	-0.293	-0.304
O5	1.646	-0.865	-0.065
H6	0.013	1.589	0.930
H7	-0.291	1.458	-0.806
H8	-0.803	-0.900	1.158
H9	2.196	1.067	-0.265

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5147	1.5134	2.4007	2.4068	1.1020	1.0978	2.2322	2.2314
C2	1.5147		2.5162	1.2130	2.7879	2.1526	2.1431	1.1055	3.5173
C3	1.5134	2.5162		3.5106	1.2140	2.1356	2.1527	2.8086	1.1084
O4	2.4007	1.2130	3.5106		3.7544	3.0579	2.5373	2.0196	4.4653
O5	2.4068	2.7879	1.2140	3.7544		3.1111	3.1146	2.7379	2.0189
H6	1.1020	2.1526	2.1356	3.0579	3.1111		1.7674	2.6295	2.5422
H7	1.0978	2.1431	2.1527	2.5373	3.1146	1.7674		3.1119	2.5754
H8	2.2322	1.1055	2.8086	2.0196	2.7379	2.6295	3.1119		3.8586
H9	2.2314	3.5173	1.1084	4.4653	2.0189	2.5422	2.5754	3.8586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.931	C1	C2	H8	115.969
C1	C3	O5	123.509	C1	C3	H9	115.804
C2	C1	C3	112.391	C2	C1	H6	109.696
C2	C1	H7	109.193	C3	C1	H6	108.455
C3	C1	H7	110.037	O4	C2	H8	121.094
O5	C3	H9	120.686	H6	C1	H7	106.918

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CCD/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	-0.536
2	C	0.362
3	C	0.325
4	O	-0.480
5	O	-0.476
6	H	0.216
7	H	0.239
8	H	0.178
9	H	0.172

	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>	121.802
(<r²>)^1/2	11.036

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)