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	hartrees
Energy at 0K	-266.412070
Energy at 298.15K	-266.416153
HF Energy	-265.636159
Nuclear repulsion energy	156.149805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3009	4.48
2	A	3120	2915	0.22
3	A	3079	2877	47.18
4	A	3041	2842	105.99
5	A	1796	1678	60.71
6	A	1774	1657	141.90
7	A	1492	1394	17.58
8	A	1456	1360	2.10
9	A	1448	1353	8.78
10	A	1339	1251	31.19
11	A	1235	1154	7.60
12	A	1111	1038	0.69
13	A	1105	1033	72.48
14	A	971	907	11.87
15	A	875	818	4.73
16	A	786	734	7.43
17	A	594	555	8.77
18	A	472	441	10.10
19	A	235	219	10.07
20	A	81	76	10.25
21	A	30	28	11.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	0.782	0.238
C2	-1.023	-0.352	0.126
C3	1.357	0.372	-0.216
O4	-2.183	-0.183	-0.213
O5	1.831	-0.729	0.027
H6	0.052	1.054	1.295
H7	-0.395	1.650	-0.303
H8	-0.629	-1.346	0.379
H9	1.933	1.124	-0.777

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5143	1.5106	2.4064	2.4020	1.0947	1.0877	2.2169	2.2314
C2	1.5143		2.5101	1.2204	2.8800	2.1204	2.1412	1.0994	3.4248
C3	1.5106	2.5101		3.5824	1.2228	2.1099	2.1703	2.6920	1.1020
O4	2.4064	1.2204	3.5824		4.0576	2.9659	2.5618	2.0297	4.3547
O5	2.4020	2.8800	1.2228	4.0576		2.8198	3.2746	2.5602	2.0233
H6	1.0947	2.1204	2.1099	2.9659	2.8198		1.7631	2.6579	2.7999
H7	1.0877	2.1412	2.1703	2.5618	3.2746	1.7631		3.0820	2.4330
H8	2.2169	1.0994	2.6920	2.0297	2.5602	2.6579	3.0820		3.7422
H9	2.2314	3.4248	1.1020	4.3547	2.0233	2.7999	2.4330	3.7422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.911	C1	C2	H8	115.108
C1	C3	O5	122.641	C1	C3	H9	116.451
C2	C1	C3	112.161	C2	C1	H6	107.641
C2	C1	H7	109.666	C3	C1	H6	107.087
C3	C1	H7	112.268	O4	C2	H8	121.980
O5	C3	H9	120.906	H6	C1	H7	107.783

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/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	-0.414
2	C	0.387
3	C	0.356
4	O	-0.495
5	O	-0.492
6	H	0.194
7	H	0.177
8	H	0.152
9	H	0.134

	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>	126.651
(<r²>)^1/2	11.254

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)