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	hartrees
Energy at 0K	-266.410330
Energy at 298.15K	-266.414504
HF Energy	-265.643443
Nuclear repulsion energy	155.662425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3030	5.11
2	A	3122	2937	0.29
3	A	3070	2888	35.98
4	A	3053	2872	88.19
5	A	1766	1661	53.80
6	A	1732	1629	228.46
7	A	1490	1401	14.23
8	A	1439	1353	7.55
9	A	1433	1347	4.40
10	A	1320	1241	29.47
11	A	1225	1152	9.43
12	A	1107	1041	0.91
13	A	1098	1033	72.79
14	A	970	913	12.24
15	A	891	838	20.95
16	A	820	772	8.92
17	A	570	536	11.86
18	A	471	443	10.00
19	A	253	238	8.37
20	A	92	87	19.95
21	A	55	52	11.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.743	0.320
C2	-1.040	-0.367	0.132
C3	1.302	0.354	-0.297
O4	-2.188	-0.168	-0.241
O5	1.917	-0.648	0.055
H6	0.137	0.860	1.397
H7	-0.415	1.671	-0.091
H8	-0.677	-1.382	0.359
H9	1.691	0.998	-1.102

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5178	1.5119	2.4159	2.4012	1.0946	1.0886	2.2238	2.2412
C2	1.5178		2.4873	1.2241	2.9709	2.1191	2.1437	1.1008	3.2930
C3	1.5119	2.4873		3.5291	1.2271	2.1175	2.1743	2.7127	1.1015
O4	2.4159	1.2241	3.5291		4.1436	3.0245	2.5588	2.0290	4.1411
O5	2.4012	2.9709	1.2271	4.1436		2.6914	3.2924	2.7130	2.0239
H6	1.0946	2.1191	2.1175	3.0245	2.6914		1.7822	2.6012	2.9458
H7	1.0886	2.1437	2.1743	2.5588	3.2924	1.7822		3.0970	2.4320
H8	2.2238	1.1008	2.7127	2.0290	2.7130	2.6012	3.0970		3.6612
H9	2.2412	3.2930	1.1015	4.1411	2.0239	2.9458	2.4320	3.6612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.196	C1	C2	H8	115.336
C1	C3	O5	122.142	C1	C3	H9	117.220
C2	C1	C3	110.364	C2	C1	H6	107.313
C2	C1	H7	109.567	C3	C1	H6	107.573
C3	C1	H7	112.439	O4	C2	H8	121.468
O5	C3	H9	120.625	H6	C1	H7	109.433

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2/6-31+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	-0.331
2	C	0.274
3	C	0.284
4	O	-0.465
5	O	-0.454
6	H	0.205
7	H	0.188
8	H	0.159
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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)