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	hartrees
Energy at 0K	-192.566419
Energy at 298.15K	-192.572824
HF Energy	-191.950159
Nuclear repulsion energy	118.329375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3005	21.00
2	A'	3088	2933	15.54
3	A'	3054	2901	24.03
4	A'	2968	2819	114.32
5	A'	1846	1754	103.66
6	A'	1550	1473	8.53
7	A'	1520	1443	9.39
8	A'	1477	1403	9.28
9	A'	1454	1381	3.94
10	A'	1421	1349	8.27
11	A'	1149	1091	14.46
12	A'	1035	983	0.98
13	A'	892	847	16.67
14	A'	686	651	7.40
15	A'	271	257	9.14
16	A"	3170	3011	20.76
17	A"	3086	2931	11.66
18	A"	1547	1470	6.06
19	A"	1317	1251	0.33
20	A"	1185	1125	0.23
21	A"	925	879	1.96
22	A"	703	667	2.84
23	A"	241	229	0.30
24	A"	140	133	2.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	0.448	0.000
C2	0.000	0.915	0.000
C3	-1.006	-0.208	0.000
O4	-0.708	-1.388	0.000
H5	2.139	1.303	0.000
H6	1.672	-0.162	0.881
H7	1.672	-0.162	-0.881
H8	-0.215	1.554	0.871
H9	-0.215	1.554	-0.871
H10	-2.075	0.089	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5270	2.5459	2.8365	1.0959	1.0935	1.0935	2.1833	2.1833	3.5470
C2	1.5270		1.5077	2.4098	2.1742	2.1756	2.1756	1.1013	1.1013	2.2334
C3	2.5459	1.5077		1.2177	3.4894	2.8200	2.8200	2.1184	2.1184	1.1091
O4	2.8365	2.4098	1.2177		3.9180	2.8187	2.8187	3.1078	3.1078	2.0124
H5	1.0959	2.1742	3.4894	3.9180		1.7722	1.7722	2.5228	2.5228	4.3857
H6	1.0935	2.1756	2.8200	2.8187	1.7722		1.7615	2.5510	3.0945	3.8575
H7	1.0935	2.1756	2.8200	2.8187	1.7722	1.7615		3.0945	2.5510	3.8575
H8	2.1833	1.1013	2.1184	3.1078	2.5228	2.5510	3.0945		1.7419	2.5228
H9	2.1833	1.1013	2.1184	3.1078	2.5228	3.0945	2.5510	1.7419		2.5228
H10	3.5470	2.2334	1.1091	2.0124	4.3857	3.8575	3.8575	2.5228	2.5228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.050	C1	C2	H8	111.305
C1	C2	H9	111.305	C2	C1	H5	110.908
C2	C1	H6	111.159	C2	C1	H7	111.159
C2	C3	O4	123.966	C2	C3	H10	116.361
C3	C2	H8	107.559	C3	C2	H9	107.559
O4	C3	H10	119.673	H5	C1	H6	108.081
H5	C1	H7	108.081	H6	C1	H7	107.301
H8	C2	H9	104.527

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)