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	hartrees
Energy at 0K	-192.669300
Energy at 298.15K	-192.675602
HF Energy	-191.975689
Nuclear repulsion energy	117.355417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3116	2999
2	A'	3035	2921
3	A'	3007	2894
4	A'	2916	2807
5	A'	1747	1682
6	A'	1478	1423
7	A'	1438	1384
8	A'	1403	1350
9	A'	1387	1335
10	A'	1354	1304
11	A'	1108	1067
12	A'	994	957
13	A'	861	829
14	A'	655	630
15	A'	252	242
16	A"	3118	3001
17	A"	3042	2928
18	A"	1474	1419
19	A"	1265	1217
20	A"	1127	1084
21	A"	882	849
22	A"	663	638
23	A"	231	222
24	A"	134	129

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.455	0.000
C2	0.000	0.925	0.000
C3	-1.007	-0.214	0.000
O4	-0.710	-1.402	0.000
H5	2.146	1.322	0.000
H6	1.673	-0.161	0.891
H7	1.673	-0.161	-0.891
H8	-0.228	1.558	0.883
H9	-0.228	1.558	-0.883
H10	-2.084	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5352	2.5580	2.8570	1.1042	1.1039	1.1039	2.2021	2.2021	3.5637
C2	1.5352		1.5205	2.4327	2.1824	2.1848	2.1848	1.1097	1.1097	2.2428
C3	2.5580	1.5205		1.2248	3.5074	2.8251	2.8251	2.1270	2.1270	1.1203
O4	2.8570	2.4327	1.2248		3.9462	2.8301	2.8301	3.1254	3.1254	2.0329
H5	1.1042	2.1824	3.5074	3.9462		1.7936	1.7936	2.5439	2.5439	4.4040
H6	1.1039	2.1848	2.8251	2.8301	1.7936		1.7816	2.5630	3.1169	3.8698
H7	1.1039	2.1848	2.8251	2.8301	1.7936	1.7816		3.1169	2.5630	3.8698
H8	2.2021	1.1097	2.1270	3.1254	2.5439	2.5630	3.1169		1.7660	2.5218
H9	2.2021	1.1097	2.1270	3.1254	2.5439	3.1169	2.5630	1.7660		2.5218
H10	3.5637	2.2428	1.1203	2.0329	4.4040	3.8698	3.8698	2.5218	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.672	C1	C2	H8	111.719
C1	C2	H9	111.719	C2	C1	H5	110.482
C2	C1	H6	110.695	C2	C1	H7	110.695
C2	C3	O4	124.434	C2	C3	H10	115.437
C3	C2	H8	106.892	C3	C2	H9	106.892
O4	C3	H10	120.129	H5	C1	H6	108.640
H5	C1	H7	108.640	H6	C1	H7	107.602
H8	C2	H9	105.443

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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: CCSD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)