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	hartrees
Energy at 0K	-266.544574
Energy at 298.15K	-266.548826
HF Energy	-265.657996
Nuclear repulsion energy	157.748254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	2989	0.82
2	A	3095	2923	1.80
3	A	3015	2848	63.03
4	A	2993	2827	96.31
5	A	1798	1698	97.60
6	A	1780	1681	92.72
7	A	1455	1374	16.83
8	A	1442	1362	8.60
9	A	1430	1351	12.53
10	A	1323	1250	40.52
11	A	1224	1156	3.59
12	A	1108	1046	20.96
13	A	1075	1015	20.39
14	A	946	894	7.64
15	A	869	820	8.23
16	A	715	675	2.21
17	A	655	618	6.30
18	A	465	440	10.27
19	A	243	230	12.10
20	A	132	124	1.80
21	A	70	66	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	0.911	0.059
C2	-1.027	-0.147	0.361
C3	1.383	0.303	-0.099
O4	-2.015	-0.330	-0.315
O5	1.595	-0.891	-0.052
H6	0.049	1.643	0.875
H7	-0.264	1.451	-0.852
H8	-0.824	-0.754	1.262
H9	2.205	1.024	-0.269

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5119	1.5107	2.4034	2.4022	1.0969	1.0936	2.2164	2.2229
C2	1.5119		2.4951	1.2107	2.7567	2.1510	2.1469	1.1046	3.4954
C3	1.5107	2.4951		3.4631	1.2127	2.1270	2.1442	2.8001	1.1066
O4	2.4034	1.2107	3.4631		3.6623	3.0930	2.5545	2.0210	4.4319
O5	2.4022	2.7567	1.2127	3.6623		3.1090	3.0944	2.7562	2.0211
H6	1.0969	2.1510	2.1270	3.0930	3.1090		1.7654	2.5797	2.5179
H7	1.0936	2.1469	2.1442	2.5545	3.0944	1.7654		3.1052	2.5722
H8	2.2164	1.1046	2.8001	2.0210	2.7562	2.5797	3.1052		3.8315
H9	2.2229	3.4954	1.1066	4.4319	2.0211	2.5179	2.5722	3.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.578	C1	C2	H8	114.900
C1	C3	O5	123.413	C1	C3	H9	115.406
C2	C1	C3	111.277	C2	C1	H6	110.061
C2	C1	H7	109.934	C3	C1	H6	108.268
C3	C1	H7	109.804	O4	C2	H8	121.522
O5	C3	H9	121.180	H6	C1	H7	107.403

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/6-31G(2df,p)

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	-0.417
2	C	0.276
3	C	0.232
4	O	-0.375
5	O	-0.370
6	H	0.173
7	H	0.191
8	H	0.144
9	H	0.145

	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>	119.479
(<r²>)^1/2	10.931

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)