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	hartrees
Energy at 0K	-266.392608
Energy at 298.15K	-266.396879
HF Energy	-265.632417
Nuclear repulsion energy	157.428359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	2961	2.16
2	A	3088	2898	3.59
3	A	3065	2876	56.15
4	A	3032	2845	91.74
5	A	1895	1778	107.13
6	A	1884	1768	125.78
7	A	1500	1407	24.65
8	A	1480	1389	4.31
9	A	1466	1375	13.94
10	A	1380	1295	32.64
11	A	1259	1181	2.94
12	A	1137	1067	20.94
13	A	1102	1034	24.32
14	A	968	909	5.12
15	A	891	836	7.11
16	A	728	683	4.86
17	A	678	637	9.44
18	A	484	454	12.53
19	A	255	239	14.59
20	A	122	114	2.02
21	A	59	55	9.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.862	0.099
C2	-1.397	0.333	-0.093
C3	1.032	-0.237	0.300
O4	-1.684	-0.841	-0.070
O5	2.091	-0.263	-0.281
H6	0.008	1.523	0.979
H7	0.302	1.478	-0.758
H8	-2.172	1.107	-0.264
H9	0.748	-1.027	1.018

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.5138	1.5153	2.4065	2.3976	1.1006	1.0957	2.2236	2.2272
C2	1.5138		2.5263	1.2085	3.5440	2.1310	2.1541	1.1085	2.7726
C3	1.5153	2.5263		2.8074	1.2080	2.1462	2.1430	3.5201	1.1050
O4	2.4065	1.2085	2.8074		3.8250	3.0909	3.1292	2.0175	2.6712
O5	2.3976	3.5440	1.2080	3.8250		3.0190	2.5415	4.4779	2.0186
H6	1.1006	2.1310	2.1462	3.0909	3.0190		1.7622	2.5438	2.6557
H7	1.0957	2.1541	2.1430	3.1292	2.5415	1.7622		2.5497	3.1029
H8	2.2236	1.1085	3.5201	2.0175	4.4779	2.5438	2.5497		3.8374
H9	2.2272	2.7726	1.1050	2.6712	2.0186	2.6557	3.1029	3.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.865	C1	C2	H8	115.106
C1	C3	O5	122.985	C1	C3	H9	115.526
C2	C1	C3	113.025	C2	C1	H6	108.152
C2	C1	H7	110.245	C3	C1	H6	109.230
C3	C1	H7	109.273	O4	C2	H8	121.029
O5	C3	H9	121.488	H6	C1	H7	106.710

All results from a given calculation for C₃H₄O₂ (propanedial)

using model chemistry: MP3=FULL/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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All results from a given calculation for C3H4O2 (propanedial)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₄O₂ (propanedial)