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	hartrees
Energy at 0K	-266.431550
Energy at 298.15K	-266.435724
HF Energy	-265.643699
Nuclear repulsion energy	155.815385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3030	4.88
2	A	3127	2937	0.31
3	A	3070	2884	35.95
4	A	3055	2870	88.03
5	A	1771	1663	51.82
6	A	1736	1630	233.42
7	A	1493	1402	13.93
8	A	1441	1353	8.04
9	A	1435	1347	4.08
10	A	1319	1239	30.59
11	A	1227	1152	9.85
12	A	1109	1041	0.45
13	A	1100	1033	72.24
14	A	971	912	12.12
15	A	895	840	23.26
16	A	826	776	8.87
17	A	567	533	12.01
18	A	472	443	9.97
19	A	258	243	8.24
20	A	91	85	19.38
21	A	51	48	12.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	0.739	0.330
C2	-1.041	-0.366	0.141
C3	1.291	0.348	-0.308
O4	-2.183	-0.168	-0.250
O5	1.924	-0.637	0.055
H6	0.151	0.844	1.404
H7	-0.416	1.671	-0.070
H8	-0.686	-1.379	0.383
H9	1.652	0.972	-1.139

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5161	1.5104	2.4147	2.3989	1.0932	1.0874	2.2207	2.2388
C2	1.5161		2.4797	1.2230	2.9790	2.1176	2.1412	1.1000	3.2683
C3	1.5104	2.4797		3.5120	1.2259	2.1155	2.1720	2.7140	1.1006
O4	2.4147	1.2230	3.5120		4.1451	3.0347	2.5561	2.0270	4.0979
O5	2.3989	2.9790	1.2259	4.1451		2.6751	3.2886	2.7334	2.0222
H6	1.0932	2.1176	2.1155	3.0347	2.6751		1.7826	2.5859	2.9558
H7	1.0874	2.1412	2.1720	2.5561	3.2886	1.7826		3.0947	2.4301
H8	2.2207	1.1000	2.7140	2.0270	2.7334	2.5859	3.0947		3.6482
H9	2.2388	3.2683	1.1006	4.0979	2.0222	2.9558	2.4301	3.6482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.312	C1	C2	H8	115.255
C1	C3	O5	122.151	C1	C3	H9	117.191
C2	C1	C3	110.034	C2	C1	H6	107.392
C2	C1	H7	109.560	C3	C1	H6	107.607
C3	C1	H7	112.434	O4	C2	H8	121.433
O5	C3	H9	120.641	H6	C1	H7	109.670

All results from a given calculation for C₃H₄O₂ (propanedial)

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

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	-0.333
2	C	0.274
3	C	0.286
4	O	-0.464
5	O	-0.454
6	H	0.205
7	H	0.187
8	H	0.157
9	H	0.142

	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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)