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	hartrees
Energy at 0K	-192.669047
Energy at 298.15K	-192.675460
HF Energy	-191.992416
Nuclear repulsion energy	118.517476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3020	18.13
2	A'	3099	2935	16.23
3	A'	3070	2907	22.16
4	A'	2951	2795	140.72
5	A'	1787	1692	93.71
6	A'	1541	1459	10.67
7	A'	1498	1419	16.17
8	A'	1459	1382	14.15
9	A'	1435	1359	2.06
10	A'	1396	1322	14.13
11	A'	1141	1081	13.86
12	A'	1024	970	1.27
13	A'	884	837	19.56
14	A'	683	647	5.32
15	A'	267	253	8.25
16	A"	3192	3023	18.62
17	A"	3111	2946	8.97
18	A"	1538	1457	9.71
19	A"	1308	1239	0.30
20	A"	1168	1106	0.73
21	A"	918	869	1.56
22	A"	686	650	4.44
23	A"	246	233	0.28
24	A"	146	139	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	0.447	0.000
C2	0.000	0.920	0.000
C3	-0.998	-0.210	0.000
O4	-0.702	-1.387	0.000
H5	2.132	1.295	0.000
H6	1.652	-0.166	0.879
H7	1.652	-0.166	-0.879
H8	-0.220	1.549	0.872
H9	-0.220	1.549	-0.872
H10	-2.066	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5207	2.5299	2.8236	1.0914	1.0907	1.0907	2.1794	2.1794	3.5284
C2	1.5207		1.5075	2.4112	2.1644	2.1631	2.1631	1.0978	1.0978	2.2238
C3	2.5299	1.5075		1.2136	3.4728	2.7921	2.7921	2.1121	2.1121	1.1109
O4	2.8236	2.4112	1.2136		3.9017	2.7935	2.7935	3.1008	3.1008	2.0150
H5	1.0914	2.1644	3.4728	3.9017		1.7710	1.7710	2.5211	2.5211	4.3652
H6	1.0907	2.1631	2.7921	2.7935	1.7710		1.7571	2.5391	3.0840	3.8291
H7	1.0907	2.1631	2.7921	2.7935	1.7710	1.7571		3.0840	2.5391	3.8291
H8	2.1794	1.0978	2.1121	3.1008	2.5211	2.5391	3.0840		1.7437	2.5055
H9	2.1794	1.0978	2.1121	3.1008	2.5211	3.0840	2.5391	1.7437		2.5055
H10	3.5284	2.2238	1.1109	2.0150	4.3652	3.8291	3.8291	2.5055	2.5055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.328	C1	C2	H8	111.660
C1	C2	H9	111.660	C2	C1	H5	110.846
C2	C1	H6	110.783	C2	C1	H7	110.783
C2	C3	O4	124.426	C2	C3	H10	115.441
C3	C2	H8	107.283	C3	C2	H9	107.283
O4	C3	H10	120.134	H5	C1	H6	108.502
H5	C1	H7	108.502	H6	C1	H7	107.309
H8	C2	H9	105.159

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)