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	hartrees
Energy at 0K	-192.609119
Energy at 298.15K	-192.615494
HF Energy	-191.964785
Nuclear repulsion energy	118.223760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	2983	23.18
2	A'	3114	2908	18.91
3	A'	3085	2881	31.01
4	A'	3008	2808	106.99
5	A'	1824	1703	134.95
6	A'	1545	1443	7.11
7	A'	1511	1411	10.33
8	A'	1474	1376	9.14
9	A'	1450	1354	4.21
10	A'	1418	1324	6.33
11	A'	1146	1070	12.02
12	A'	1031	963	1.26
13	A'	884	826	16.77
14	A'	679	634	7.98
15	A'	261	244	8.54
16	A"	3201	2989	23.97
17	A"	3120	2914	11.85
18	A"	1540	1438	5.98
19	A"	1310	1223	0.79
20	A"	1179	1101	0.47
21	A"	921	860	0.95
22	A"	697	651	1.79
23	A"	237	221	0.38
24	A"	130	121	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	0.456	0.000
C2	0.000	0.918	0.000
C3	-1.001	-0.212	0.000
O4	-0.707	-1.396	0.000
H5	2.124	1.316	0.000
H6	1.666	-0.151	0.879
H7	1.666	-0.151	-0.879
H8	-0.223	1.543	0.872
H9	-0.223	1.543	-0.872
H10	-2.062	0.094	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5240	2.5425	2.8451	1.0904	1.0898	1.0898	2.1793	2.1793	3.5330
C2	1.5240		1.5096	2.4195	2.1606	2.1658	2.1658	1.0961	1.0961	2.2205
C3	2.5425	1.5096		1.2192	3.4779	2.8084	2.8084	2.1090	2.1090	1.1047
O4	2.8451	2.4195	1.2192		3.9200	2.8205	2.8205	3.1038	3.1038	2.0136
H5	1.0904	2.1606	3.4779	3.9200		1.7702	1.7702	2.5139	2.5139	4.3603
H6	1.0898	2.1658	2.8084	2.8205	1.7702		1.7590	2.5374	3.0832	3.8380
H7	1.0898	2.1658	2.8084	2.8205	1.7702	1.7590		3.0832	2.5374	3.8380
H8	2.1793	1.0961	2.1090	3.1038	2.5139	2.5374	3.0832		1.7442	2.4986
H9	2.1793	1.0961	2.1090	3.1038	2.5139	3.0832	2.5374	1.7442		2.4986
H10	3.5330	2.2205	1.1047	2.0136	4.3603	3.8380	3.8380	2.4986	2.4986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.879	C1	C2	H8	111.518
C1	C2	H9	111.518	C2	C1	H5	110.360
C2	C1	H6	110.818	C2	C1	H7	110.818
C2	C3	O4	124.568	C2	C3	H10	115.413
C3	C2	H8	106.997	C3	C2	H9	106.997
O4	C3	H10	120.020	H5	C1	H6	108.571
H5	C1	H7	108.571	H6	C1	H7	107.612
H8	C2	H9	105.434

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)