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	hartrees
Energy at 0K	-191.326428
Energy at 298.15K	-191.332778
HF Energy	-190.872675
Nuclear repulsion energy	116.810571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3117	3051
2	A'	3048	2983
3	A'	3021	2957
4	A'	2880	2819
5	A'	1618	1584
6	A'	1575	1541
7	A'	1533	1500
8	A'	1481	1450
9	A'	1424	1394
10	A'	1368	1339
11	A'	1114	1090
12	A'	1003	982
13	A'	826	808
14	A'	672	658
15	A'	269	264
16	A"	3120	3054
17	A"	3054	2989
18	A"	1579	1545
19	A"	1326	1298
20	A"	1176	1151
21	A"	929	910
22	A"	713	698
23	A"	230	226
24	A"	124	122

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.418	0.000
C2	0.000	0.957	0.000
C3	-1.016	-0.191	0.000
O4	-0.699	-1.405	0.000
H5	2.175	1.245	0.000
H6	1.625	-0.206	0.887
H7	1.625	-0.206	-0.887
H8	-0.192	1.586	0.886
H9	-0.192	1.586	-0.886
H10	-2.078	0.134	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5502	2.5430	2.8204	1.0980	1.0976	1.0976	2.2034	2.2034	3.5427
C2	1.5502		1.5329	2.4631	2.1940	2.1859	2.1859	1.1031	1.1031	2.2349
C3	2.5430	1.5329		1.2543	3.4990	2.7854	2.7854	2.1498	2.1498	1.1111
O4	2.8204	2.4631	1.2543		3.9094	2.7613	2.7613	3.1601	3.1601	2.0666
H5	1.0980	2.1940	3.4990	3.9094		1.7873	1.7873	2.5497	2.5497	4.3957
H6	1.0976	2.1859	2.7854	2.7613	1.7873		1.7739	2.5511	3.1066	3.8227
H7	1.0976	2.1859	2.7854	2.7613	1.7873	1.7739		3.1066	2.5511	3.8227
H8	2.2034	1.1031	2.1498	3.1601	2.5497	2.5511	3.1066		1.7717	2.5398
H9	2.2034	1.1031	2.1498	3.1601	2.5497	3.1066	2.5511	1.7717		2.5398
H10	3.5427	2.2349	1.1111	2.0666	4.3957	3.8227	3.8227	2.5398	2.5398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.137	C1	C2	H8	111.166
C1	C2	H9	111.166	C2	C1	H5	110.730
C2	C1	H6	110.118	C2	C1	H7	110.118
C2	C3	O4	123.886	C2	C3	H10	114.462
C3	C2	H8	108.177	C3	C2	H9	108.177
O4	C3	H10	121.651	H5	C1	H6	108.992
H5	C1	H7	108.992	H6	C1	H7	107.827
H8	C2	H9	106.846

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP4=FULL/3-21G

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 CH3CH2CHO (Propanal)

using model chemistry: MP4=FULL/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)