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	hartrees
Energy at 0K	-266.582628
Energy at 298.15K	-266.586785
HF Energy	-265.656849
Nuclear repulsion energy	156.954824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3026	2.93
2	A	3123	2935	0.72
3	A	3013	2832	31.37
4	A	3008	2828	102.39
5	A	1810	1701	63.14
6	A	1770	1664	181.05
7	A	1476	1387	13.03
8	A	1435	1348	8.34
9	A	1427	1342	6.46
10	A	1291	1214	35.49
11	A	1221	1148	11.54
12	A	1110	1043	1.39
13	A	1093	1027	70.86
14	A	965	907	10.86
15	A	894	840	24.60
16	A	831	781	7.26
17	A	561	527	11.87
18	A	470	442	9.67
19	A	260	244	7.19
20	A	100	94	11.54
21	A	36	33	11.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.760	0.331
C2	-1.035	-0.349	0.163
C3	1.273	0.330	-0.320
O4	-2.151	-0.187	-0.265
O5	1.898	-0.635	0.058
H6	0.172	0.863	1.402
H7	-0.411	1.689	-0.073
H8	-0.659	-1.341	0.468
H9	1.603	0.924	-1.190

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5145	1.5088	2.4092	2.3865	1.0926	1.0870	2.2013	2.2288
C2	1.5145		2.4541	1.2062	2.9496	2.1125	2.1449	1.1043	3.2265
C3	1.5088	2.4541		3.4636	1.2103	2.1127	2.1787	2.6730	1.1039
O4	2.4092	1.2062	3.4636		4.0872	3.0465	2.5664	2.0242	4.0228
O5	2.3865	2.9496	1.2103	4.0872		2.6522	3.2796	2.6844	2.0187
H6	1.0926	2.1125	2.1127	3.0465	2.6522		1.7888	2.5343	2.9614
H7	1.0870	2.1449	2.1787	2.5664	3.2796	1.7888		3.0886	2.4267
H8	2.2013	1.1043	2.6730	2.0242	2.6844	2.5343	3.0886		3.6048
H9	2.2288	3.2265	1.1039	4.0228	2.0187	2.9614	2.4267	3.6048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.239	C1	C2	H8	113.476
C1	C3	O5	122.339	C1	C3	H9	116.235
C2	C1	C3	108.529	C2	C1	H6	107.142
C2	C1	H7	109.982	C3	C1	H6	107.533
C3	C1	H7	113.133	O4	C2	H8	122.285
O5	C3	H9	121.390	H6	C1	H7	110.311

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-0.385
2	C	0.244
3	C	0.215
4	O	-0.367
5	O	-0.377
6	H	0.191
7	H	0.175
8	H	0.157
9	H	0.147

	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>	125.168
(<r²>)^1/2	11.188

All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)