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	hartrees
Energy at 0K	-266.415692
Energy at 298.15K	-266.419894
HF Energy	-265.629305
Nuclear repulsion energy	156.548624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3103	2976
2	A	3036	2912
3	A	2991	2870
4	A	2959	2839
5	A	1798	1725
6	A	1785	1712
7	A	1480	1420
8	A	1448	1389
9	A	1433	1375
10	A	1348	1293
11	A	1232	1182
12	A	1112	1066
13	A	1070	1027
14	A	946	907
15	A	867	831
16	A	715	686
17	A	659	632
18	A	472	453
19	A	250	239
20	A	114	110
21	A	60	58

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.895	0.081
C2	-1.030	-0.187	0.345
C3	1.394	0.321	-0.100
O4	-2.055	-0.303	-0.310
O5	1.639	-0.876	-0.062
H6	0.023	1.605	0.926
H7	-0.291	1.465	-0.813
H8	-0.806	-0.872	1.187
H9	2.203	1.063	-0.278

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5181	1.5172	2.4114	2.4163	1.1042	1.0999	2.2359	2.2372
C2	1.5181		2.5171	1.2217	2.7867	2.1585	2.1487	1.1085	3.5222
C3	1.5172	2.5171		3.5116	1.2229	2.1401	2.1582	2.8151	1.1114
O4	2.4114	1.2217	3.5116		3.7464	3.0799	2.5471	2.0312	4.4718
O5	2.4163	2.7867	1.2229	3.7464		3.1212	3.1259	2.7458	2.0307
H6	1.1042	2.1585	2.1401	3.0799	3.1212		1.7728	2.6255	2.5484
H7	1.0999	2.1487	2.1582	2.5471	3.1259	1.7728		3.1192	2.5830
H8	2.2359	1.1085	2.8151	2.0312	2.7458	2.6255	3.1192		3.8661
H9	2.2372	3.5222	1.1114	4.4718	2.0307	2.5484	2.5830	3.8661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.949	C1	C2	H8	115.814
C1	C3	O5	123.370	C1	C3	H9	115.799
C2	C1	C3	112.044	C2	C1	H6	109.793
C2	C1	H7	109.276	C3	C1	H6	108.421
C3	C1	H7	110.084	O4	C2	H8	121.234
O5	C3	H9	120.831	H6	C1	H7	107.095

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: QCISD(T)/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	-0.533
2	C	0.362
3	C	0.325
4	O	-0.485
5	O	-0.480
6	H	0.216
7	H	0.240
8	H	0.180
9	H	0.175

	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>	122.060
(<r²>)^1/2	11.048

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)