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	hartrees
Energy at 0K	-266.388781
Energy at 298.15K	-266.393028
HF Energy	-265.630950
Nuclear repulsion energy	156.896830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	2951	3.03
2	A	3059	2889	4.32
3	A	3030	2861	61.81
4	A	2996	2830	98.48
5	A	1845	1742	104.11
6	A	1834	1732	120.66
7	A	1492	1409	23.47
8	A	1466	1384	3.54
9	A	1451	1370	11.96
10	A	1370	1293	30.70
11	A	1248	1178	3.05
12	A	1127	1065	21.52
13	A	1090	1030	22.63
14	A	960	906	5.30
15	A	882	833	6.94
16	A	724	683	3.80
17	A	670	633	8.91
18	A	479	452	11.98
19	A	253	239	14.10
20	A	120	113	1.98
21	A	59	56	9.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.884	0.085
C2	-1.030	-0.200	0.334
C3	1.394	0.324	-0.097
O4	-2.061	-0.292	-0.303
O5	1.649	-0.866	-0.066
H6	0.013	1.585	0.936
H7	-0.293	1.463	-0.802
H8	-0.797	-0.908	1.151
H9	2.195	1.071	-0.268

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5154	1.5140	2.4037	2.4097	1.1023	1.0980	2.2324	2.2317
C2	1.5154		2.5169	1.2161	2.7892	2.1532	2.1443	1.1057	3.5181
C3	1.5140	2.5169		3.5156	1.2170	2.1358	2.1537	2.8066	1.1087
O4	2.4037	1.2161	3.5156		3.7621	3.0594	2.5402	2.0231	4.4690
O5	2.4097	2.7892	1.2170	3.7621		3.1118	3.1199	2.7327	2.0224
H6	1.1023	2.1532	2.1358	3.0594	3.1118		1.7681	2.6306	2.5439
H7	1.0980	2.1443	2.1537	2.5402	3.1199	1.7681		3.1126	2.5740
H8	2.2324	1.1057	2.8066	2.0231	2.7327	2.6306	3.1126		3.8582
H9	2.2317	3.5181	1.1087	4.4690	2.0224	2.5439	2.5740	3.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.913	C1	C2	H8	115.920
C1	C3	O5	123.490	C1	C3	H9	115.761
C2	C1	C3	112.368	C2	C1	H6	109.674
C2	C1	H7	109.229	C3	C1	H6	108.412
C3	C1	H7	110.062	O4	C2	H8	121.161
O5	C3	H9	120.748	H6	C1	H7	106.946

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: CCSD/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	-0.535
2	C	0.362
3	C	0.325
4	O	-0.482
5	O	-0.478
6	H	0.217
7	H	0.240
8	H	0.179
9	H	0.173

	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>	122.052
(<r²>)^1/2	11.048

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: CCSD/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)