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	hartrees
Energy at 0K	-192.239080
Energy at 298.15K	-192.245518
HF Energy	-191.861426
Nuclear repulsion energy	117.473810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	2984	25.44
2	A'	3110	2916	12.86
3	A'	3080	2889	57.83
4	A'	3050	2860	71.99
5	A'	1778	1668	89.05
6	A'	1588	1489	9.29
7	A'	1561	1464	14.03
8	A'	1518	1424	7.53
9	A'	1486	1394	6.32
10	A'	1440	1351	9.24
11	A'	1164	1091	17.66
12	A'	1069	1003	1.70
13	A'	891	836	15.32
14	A'	695	652	8.56
15	A'	275	258	10.44
16	A"	3190	2992	26.87
17	A"	3106	2913	13.38
18	A"	1585	1487	6.55
19	A"	1347	1263	0.56
20	A"	1218	1142	0.55
21	A"	952	893	1.77
22	A"	737	691	3.99
23	A"	230	215	0.51
24	A"	132	124	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.446	0.000
C2	0.000	0.927	0.000
C3	-1.010	-0.201	0.000
O4	-0.712	-1.402	0.000
H5	2.144	1.300	0.000
H6	1.667	-0.166	0.882
H7	1.667	-0.166	-0.882
H8	-0.206	1.559	0.876
H9	-0.206	1.559	-0.876
H10	-2.069	0.101	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5368	2.5527	2.8517	1.0946	1.0938	1.0938	2.1864	2.1864	3.5453
C2	1.5368		1.5142	2.4358	2.1762	2.1803	2.1803	1.1000	1.1000	2.2279
C3	2.5527	1.5142		1.2374	3.4929	2.8190	2.8190	2.1247	2.1247	1.1013
O4	2.8517	2.4358	1.2374		3.9319	2.8228	2.8228	3.1299	3.1299	2.0247
H5	1.0946	2.1762	3.4929	3.9319		1.7764	1.7764	2.5211	2.5211	4.3804
H6	1.0938	2.1803	2.8190	2.8228	1.7764		1.7646	2.5467	3.0949	3.8482
H7	1.0938	2.1803	2.8190	2.8228	1.7764	1.7646		3.0949	2.5467	3.8482
H8	2.1864	1.1000	2.1247	3.1299	2.5211	2.5467	3.0949		1.7527	2.5235
H9	2.1864	1.1000	2.1247	3.1299	2.5211	3.0949	2.5467	1.7527		2.5235
H10	3.5453	2.2279	1.1013	2.0247	4.3804	3.8482	3.8482	2.5235	2.5235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.583	C1	C2	H8	110.944
C1	C2	H9	110.944	C2	C1	H5	110.463
C2	C1	H6	110.833	C2	C1	H7	110.833
C2	C3	O4	124.251	C2	C3	H10	115.923
C3	C2	H8	107.679	C3	C2	H9	107.679
O4	C3	H10	119.826	H5	C1	H6	108.538
H5	C1	H7	108.538	H6	C1	H7	107.539
H8	C2	H9	105.625

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CISD/6-31G

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: CISD/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)