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	hartrees
Energy at 0K	-262.456163
Energy at 298.15K	-262.460098
HF Energy	-262.154453
Nuclear repulsion energy	149.556565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3133	0.34
2	A	3397	3020	0.04
3	A	3298	2932	23.51
4	A	3296	2930	48.27
5	A	1769	1572	6.26
6	A	1742	1548	57.56
7	A	1671	1486	0.62
8	A	1507	1340	21.95
9	A	1497	1331	9.60
10	A	1412	1255	0.33
11	A	1317	1171	7.92
12	A	1155	1027	41.63
13	A	1092	970	2.64
14	A	987	877	8.27
15	A	882	784	5.10
16	A	874	777	5.44
17	A	510	453	7.88
18	A	440	391	4.11
19	A	316	281	0.33
20	A	75	67	4.30
21	A	68	61	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.743	-0.004
C2	-1.219	-0.145	0.427
C3	1.218	-0.151	-0.425
O4	-2.288	-0.254	-0.235
O5	2.288	-0.251	0.237
H6	0.298	1.389	0.843
H7	-0.298	1.379	-0.860
H8	-1.056	-0.696	1.393
H9	1.054	-0.715	-1.383

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5688	1.5689	2.5062	2.5064	1.1065	1.1065	2.2672	2.2670
C2	1.5688		2.5816	1.2619	3.5135	2.1976	2.1968	1.1242	2.9607
C3	1.5689	2.5816		3.5125	1.2619	2.1969	2.1976	2.9618	1.1242
O4	2.5062	1.2619	3.5125		4.5999	3.2480	2.6483	2.0892	3.5630
O5	2.5064	3.5135	1.2619	4.5999		2.6487	3.2477	3.5657	2.0892
H6	1.1065	2.1976	2.1969	3.2480	2.6487		1.8046	2.5465	3.1552
H7	1.1065	2.1968	2.1976	2.6483	3.2477	1.8046		3.1552	2.5467
H8	2.2672	1.1242	2.9618	2.0892	3.5657	2.5465	3.1552		3.4868
H9	2.2670	2.9607	1.1242	3.5630	2.0892	3.1552	2.5467	3.4868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.231	C1	C2	H8	113.651
C1	C3	O5	124.250	C1	C3	H9	113.633
C2	C1	C3	110.728	C2	C1	H6	109.241
C2	C1	H7	109.174	C3	C1	H6	109.180
C3	C1	H7	109.232	O4	C2	H8	122.116
O5	C3	H9	122.115	H6	C1	H7	109.265

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/STO-3G

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	-0.139
2	C	0.128
3	C	0.128
4	O	-0.192
5	O	-0.192
6	H	0.078
7	H	0.078
8	H	0.056
9	H	0.056

	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>	139.913
(<r²>)^1/2	11.828

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)