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	hartrees
Energy at 0K	-266.423993
Energy at 298.15K	-266.428258
HF Energy	-265.652945
Nuclear repulsion energy	156.771064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3001	2.00
2	A	3084	2931	3.50
3	A	3004	2855	83.77
4	A	2978	2831	125.08
5	A	1795	1706	101.17
6	A	1780	1692	102.96
7	A	1440	1369	10.26
8	A	1424	1354	15.27
9	A	1414	1343	16.51
10	A	1321	1255	39.47
11	A	1214	1153	4.33
12	A	1105	1050	24.06
13	A	1071	1018	17.15
14	A	945	898	6.88
15	A	868	825	8.35
16	A	714	679	2.23
17	A	657	625	6.36
18	A	467	444	9.98
19	A	245	233	10.91
20	A	139	132	1.20
21	A	66	62	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.903	0.067
C2	-1.038	-0.156	0.359
C3	1.391	0.308	-0.101
O4	-2.035	-0.324	-0.318
O5	1.622	-0.887	-0.054
H6	0.045	1.633	0.898
H7	-0.273	1.459	-0.844
H8	-0.829	-0.785	1.257
H9	2.207	1.051	-0.281

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5162	1.5165	2.4128	2.4147	1.1067	1.1033	2.2282	2.2329
C2	1.5162		2.5152	1.2171	2.7890	2.1600	2.1552	1.1156	3.5207
C3	1.5165	2.5152		3.4904	1.2183	2.1365	2.1553	2.8229	1.1178
O4	2.4128	1.2171	3.4904		3.7092	3.1043	2.5621	2.0365	4.4595
O5	2.4147	2.7890	1.2183	3.7092		3.1215	3.1178	2.7818	2.0368
H6	1.1067	2.1600	2.1365	3.1043	3.1215		1.7794	2.5960	2.5301
H7	1.1033	2.1552	2.1553	2.5621	3.1178	1.7794		3.1245	2.5758
H8	2.2282	1.1156	2.8229	2.0365	2.7818	2.5960	3.1245		3.8668
H9	2.2329	3.5207	1.1178	4.4595	2.0368	2.5301	2.5758	3.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.590	C1	C2	H8	114.844
C1	C3	O5	123.634	C1	C3	H9	115.074
C2	C1	C3	112.071	C2	C1	H6	109.895
C2	C1	H7	109.724	C3	C1	H6	108.056
C3	C1	H7	109.706	O4	C2	H8	121.565
O5	C3	H9	121.292	H6	C1	H7	107.258

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/cc-pVDZ

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	-0.157
2	C	0.276
3	C	0.249
4	O	-0.312
5	O	-0.313
6	H	0.081
7	H	0.090
8	H	0.043
9	H	0.043

	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/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)