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	hartrees
Energy at 0K	-192.827869
Energy at 298.15K	-192.834229
HF Energy	-192.022862
Nuclear repulsion energy	118.465805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3130	2969
2	A'	3053	2896
3	A'	3026	2871
4	A'	2914	2765
5	A'	1784	1692
6	A'	1507	1430
7	A'	1461	1386
8	A'	1427	1354
9	A'	1411	1339
10	A'	1371	1301
11	A'	1120	1062
12	A'	1005	953
13	A'	865	821
14	A'	668	634
15	A'	256	243
16	A"	3131	2970
17	A"	3057	2900
18	A"	1501	1424
19	A"	1286	1220
20	A"	1147	1088
21	A"	901	855
22	A"	676	641
23	A"	240	228
24	A"	139	132

Atom	x (Å)	y (Å)	z (Å)
C1	1.448	0.449	0.000
C2	0.000	0.920	0.000
C3	-0.999	-0.212	0.000
O4	-0.703	-1.388	0.000
H5	2.131	1.300	0.000
H6	1.655	-0.163	0.879
H7	1.655	-0.163	-0.879
H8	-0.223	1.546	0.872
H9	-0.223	1.546	-0.872
H10	-2.063	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5232	2.5352	2.8290	1.0907	1.0905	1.0905	2.1816	2.1816	3.5290
C2	1.5232		1.5097	2.4126	2.1644	2.1640	2.1640	1.0965	1.0965	2.2209
C3	2.5352	1.5097		1.2127	3.4759	2.7958	2.7958	2.1103	2.1103	1.1079
O4	2.8290	2.4126	1.2127		3.9058	2.7985	2.7985	3.0985	3.0985	2.0137
H5	1.0907	2.1644	3.4759	3.9058		1.7717	1.7717	2.5224	2.5224	4.3628
H6	1.0905	2.1640	2.7958	2.7985	1.7717		1.7576	2.5394	3.0843	3.8289
H7	1.0905	2.1640	2.7958	2.7985	1.7717	1.7576		3.0843	2.5394	3.8289
H8	2.1816	1.0965	2.1103	3.0985	2.5224	2.5394	3.0843		1.7436	2.4988
H9	2.1816	1.0965	2.1103	3.0985	2.5224	3.0843	2.5394	1.7436		2.4988
H10	3.5290	2.2209	1.1079	2.0137	4.3628	3.8289	3.8289	2.4988	2.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.417	C1	C2	H8	111.735
C1	C2	H9	111.735	C2	C1	H5	110.708
C2	C1	H6	110.688	C2	C1	H7	110.688
C2	C3	O4	124.442	C2	C3	H10	115.226
C3	C2	H8	107.072	C3	C2	H9	107.072
O4	C3	H10	120.332	H5	C1	H6	108.631
H5	C1	H7	108.631	H6	C1	H7	107.395
H8	C2	H9	105.330

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD(T)/cc-pVTZ

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: QCISD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)