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	hartrees
Energy at 0K	-192.465160
Energy at 298.15K	-192.471626
HF Energy	-191.951617
Nuclear repulsion energy	118.917333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3001	21.31
2	A'	3171	2929	15.27
3	A'	3139	2899	27.51
4	A'	3065	2831	109.91
5	A'	1933	1785	135.48
6	A'	1589	1468	8.84
7	A'	1556	1438	9.48
8	A'	1518	1402	10.53
9	A'	1495	1381	5.58
10	A'	1461	1350	8.20
11	A'	1177	1087	16.03
12	A'	1059	979	1.06
13	A'	912	842	16.51
14	A'	703	650	9.19
15	A'	275	254	9.83
16	A"	3256	3008	20.57
17	A"	3171	2929	11.57
18	A"	1586	1465	6.23
19	A"	1353	1250	0.29
20	A"	1222	1129	0.07
21	A"	952	880	2.39
22	A"	718	663	2.75
23	A"	246	227	0.42
24	A"	141	131	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.443	0.000
C2	0.000	0.916	0.000
C3	-0.997	-0.211	0.000
O4	-0.703	-1.379	0.000
H5	2.126	1.293	0.000
H6	1.652	-0.166	0.877
H7	1.652	-0.166	-0.877
H8	-0.216	1.544	0.870
H9	-0.216	1.544	-0.870
H10	-2.057	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5196	2.5271	2.8167	1.0889	1.0881	1.0881	2.1738	2.1738	3.5182
C2	1.5196		1.5043	2.4005	2.1589	2.1604	2.1604	1.0943	1.0943	2.2145
C3	2.5271	1.5043		1.2047	3.4655	2.7902	2.7902	2.1082	2.1082	1.1033
O4	2.8167	2.4005	1.2047		3.8913	2.7907	2.7907	3.0884	3.0884	2.0013
H5	1.0889	2.1589	3.4655	3.8913		1.7668	1.7668	2.5110	2.5110	4.3506
H6	1.0881	2.1604	2.7902	2.7907	1.7668		1.7549	2.5323	3.0765	3.8196
H7	1.0881	2.1604	2.7902	2.7907	1.7668	1.7549		3.0765	2.5323	3.8196
H8	2.1738	1.0943	2.1082	3.0884	2.5110	2.5323	3.0765		1.7392	2.4985
H9	2.1738	1.0943	2.1082	3.0884	2.5110	3.0765	2.5323	1.7392		2.4985
H10	3.5182	2.2145	1.1033	2.0013	4.3506	3.8196	3.8196	2.4985	2.4985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.378	C1	C2	H8	111.495
C1	C2	H9	111.495	C2	C1	H5	110.630
C2	C1	H6	110.805	C2	C1	H7	110.805
C2	C3	O4	124.410	C2	C3	H10	115.404
C3	C2	H8	107.389	C3	C2	H9	107.389
O4	C3	H10	120.187	H5	C1	H6	108.501
H5	C1	H7	108.501	H6	C1	H7	107.496
H8	C2	H9	105.246

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)