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	hartrees
Energy at 0K	-192.656180
Energy at 298.15K	-192.662536
HF Energy	-191.976926
Nuclear repulsion energy	117.739426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	22.51
2	A'	3059	3059	16.18
3	A'	3034	3034	31.97
4	A'	2953	2953	105.54
5	A'	1799	1799	136.93
6	A'	1493	1493	6.44
7	A'	1457	1457	9.44
8	A'	1423	1423	11.90
9	A'	1407	1407	3.87
10	A'	1376	1376	3.99
11	A'	1123	1123	11.00
12	A'	1008	1008	0.97
13	A'	874	874	17.56
14	A'	666	666	7.91
15	A'	255	255	8.36
16	A"	3141	3141	23.97
17	A"	3069	3069	11.06
18	A"	1488	1488	5.60
19	A"	1281	1281	0.47
20	A"	1146	1146	0.62
21	A"	898	898	0.71
22	A"	675	675	1.96
23	A"	236	236	0.50
24	A"	140	140	3.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.458	0.456	0.000
C2	0.000	0.921	0.000
C3	-1.004	-0.215	0.000
O4	-0.710	-1.397	0.000
H5	2.139	1.323	0.000
H6	1.673	-0.158	0.889
H7	1.673	-0.158	-0.889
H8	-0.228	1.551	0.880
H9	-0.228	1.551	-0.880
H10	-2.077	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5307	2.5524	2.8519	1.1016	1.1013	1.1013	2.1952	2.1952	3.5541
C2	1.5307		1.5160	2.4235	2.1761	2.1799	2.1799	1.1067	1.1067	2.2354
C3	2.5524	1.5160		1.2177	3.4988	2.8212	2.8212	2.1209	2.1209	1.1169
O4	2.8519	2.4235	1.2177		3.9379	2.8284	2.8284	3.1142	3.1142	2.0234
H5	1.1016	2.1761	3.4988	3.9379		1.7887	1.7887	2.5353	2.5353	4.3910
H6	1.1013	2.1799	2.8212	2.8284	1.7887		1.7771	2.5566	3.1088	3.8622
H7	1.1013	2.1799	2.8212	2.8284	1.7887	1.7771		3.1088	2.5566	3.8622
H8	2.1952	1.1067	2.1209	3.1142	2.5353	2.5566	3.1088		1.7607	2.5134
H9	2.1952	1.1067	2.1209	3.1142	2.5353	3.1088	2.5566	1.7607		2.5134
H10	3.5541	2.2354	1.1169	2.0234	4.3910	3.8622	3.8622	2.5134	2.5134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.810	C1	C2	H8	111.665
C1	C2	H9	111.665	C2	C1	H5	110.459
C2	C1	H6	110.781	C2	C1	H7	110.781
C2	C3	O4	124.527	C2	C3	H10	115.381
C3	C2	H8	106.896	C3	C2	H9	106.896
O4	C3	H10	120.093	H5	C1	H6	108.577
H5	C1	H7	108.577	H6	C1	H7	107.575
H8	C2	H9	105.396

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)