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	hartrees
Energy at 0K	-266.569378
Energy at 298.15K	-266.573535
HF Energy	-265.692148
Nuclear repulsion energy	155.833670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3026	3.24
2	A	3111	2947	1.13
3	A	2992	2833	29.90
4	A	2987	2829	143.12
5	A	1793	1698	16.51
6	A	1754	1662	247.32
7	A	1494	1415	15.17
8	A	1435	1359	14.50
9	A	1433	1357	2.58
10	A	1283	1215	43.61
11	A	1243	1178	8.47
12	A	1108	1049	0.09
13	A	1102	1043	55.83
14	A	928	879	2.28
15	A	916	867	45.65
16	A	886	840	13.87
17	A	538	509	18.34
18	A	478	453	8.32
19	A	316	300	3.29
20	A	80	76	12.09
21	A	16	15	13.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.804	-0.005
C2	-1.141	-0.091	0.441
C3	1.141	-0.098	-0.439
O4	-2.108	-0.340	-0.246
O5	2.109	-0.336	0.250
H6	0.347	1.423	0.825
H7	-0.347	1.413	-0.843
H8	-1.018	-0.548	1.442
H9	1.015	-0.569	-1.433

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5174	1.5175	2.4105	2.4107	1.0923	1.0923	2.2265	2.2265
C2	1.5174		2.4456	1.2117	3.2649	2.1582	2.1309	1.1077	2.8966
C3	1.5175	2.4456		3.2635	1.2117	2.1309	2.1580	2.8981	1.1077
O4	2.4105	1.2117	3.2635		4.2460	3.2071	2.5553	2.0207	3.3492
O5	2.4107	3.2649	1.2117	4.2460		2.5552	3.2065	3.3528	2.0207
H6	1.0923	2.1582	2.1309	3.2071	2.5552		1.8068	2.4759	3.0850
H7	1.0923	2.1309	2.1580	2.5553	3.2065	1.8068		3.0848	2.4762
H8	2.2265	1.1077	2.8981	2.0207	3.3528	2.4759	3.0848		3.5215
H9	2.2265	2.8966	1.1077	3.3492	2.0207	3.0850	2.4762	3.5215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.694	C1	C2	H8	115.135
C1	C3	O5	123.700	C1	C3	H9	115.127
C2	C1	C3	107.382	C2	C1	H6	110.525
C2	C1	H7	108.375	C3	C1	H6	108.377
C3	C1	H7	110.505	O4	C2	H8	121.131
O5	C3	H9	121.133	H6	C1	H7	111.595

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/6-311G*

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	-0.571
2	C	0.196
3	C	0.196
4	O	-0.372
5	O	-0.372
6	H	0.260
7	H	0.260
8	H	0.202
9	H	0.202

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)