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	hartrees
Energy at 0K	-263.598627
Energy at 298.15K	-263.602528
Nuclear repulsion energy	150.462368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3462	3090	0.23
2	A	3334	2975	0.57
3	A	3185	2843	18.94
4	A	3183	2841	52.61
5	A	1855	1655	6.82
6	A	1819	1624	98.22
7	A	1616	1442	2.06
8	A	1475	1316	23.07
9	A	1468	1310	6.82
10	A	1346	1201	11.87
11	A	1276	1138	7.47
12	A	1107	988	63.62
13	A	1058	944	0.50
14	A	937	836	20.14
15	A	876	782	23.28
16	A	869	776	9.25
17	A	504	450	9.28
18	A	451	403	3.27
19	A	306	273	1.71
20	A	76	68	5.18
21	A	74	66	4.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	-0.014
C2	-1.210	-0.103	0.445
C3	1.209	-0.121	-0.440
O4	-2.228	-0.321	-0.248
O5	2.229	-0.310	0.258
H6	0.310	1.433	0.824
H7	-0.309	1.402	-0.875
H8	-1.066	-0.546	1.471
H9	1.062	-0.605	-1.447

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5702	1.5702	2.4982	2.4982	1.1036	1.1037	2.2615	2.2614
C2	1.5702		2.5762	1.2502	3.4501	2.1946	2.1961	1.1264	2.9988
C3	1.5702	2.5762		3.4478	1.2501	2.1961	2.1944	3.0015	1.1264
O4	2.4982	1.2502	3.4478		4.4848	3.2660	2.6541	2.0866	3.5126
O5	2.4982	3.4501	1.2501	4.4848		2.6535	3.2646	3.5188	2.0867
H6	1.1036	2.1946	2.1961	3.2660	2.6535		1.8088	2.4961	3.1426
H7	1.1037	2.1961	2.1944	2.6541	3.2646	1.8088		3.1423	2.4973
H8	2.2615	1.1264	3.0015	2.0866	3.5188	2.4961	3.1423		3.6116
H9	2.2614	2.9988	1.1264	3.5126	2.0867	3.1426	2.4973	3.6116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.309	C1	C2	H8	112.965
C1	C3	O5	124.308	C1	C3	H9	112.958
C2	C1	C3	110.240	C2	C1	H6	109.082
C2	C1	H7	109.195	C3	C1	H6	109.194
C3	C1	H7	109.062	O4	C2	H8	122.722
O5	C3	H9	122.729	H6	C1	H7	110.060

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: B3LYP/STO-3G

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	-0.177
2	C	0.092
3	C	0.092
4	O	-0.161
5	O	-0.161
6	H	0.092
7	H	0.092
8	H	0.066
9	H	0.066

	x	y	z	Total
	-0.002	0.629	-0.010	0.629
CHELPG
AIM
ESP

	x	y	z
x	4.628	0.010	0.467
y	0.010	1.998	0.017
z	0.467	0.017	2.774

<r²>	136.288
(<r²>)^1/2	11.674

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)