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	hartrees
Energy at 0K	-192.878645
Energy at 298.15K	-192.885026
HF Energy	-192.031070
Nuclear repulsion energy	118.955679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	18.63
2	A'	3075	3075	14.37
3	A'	3051	3051	25.83
4	A'	2955	2955	104.23
5	A'	1836	1836	132.72
6	A'	1521	1521	7.26
7	A'	1479	1479	10.16
8	A'	1450	1450	14.13
9	A'	1435	1435	2.61
10	A'	1397	1397	6.78
11	A'	1135	1135	12.41
12	A'	1020	1020	0.82
13	A'	879	879	18.99
14	A'	679	679	7.74
15	A'	260	260	8.31
16	A"	3151	3151	19.61
17	A"	3080	3080	8.45
18	A"	1515	1515	6.53
19	A"	1307	1307	0.34
20	A"	1171	1171	0.54
21	A"	916	916	1.00
22	A"	685	685	2.41
23	A"	235	235	0.60
24	A"	142	142	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	0.450	0.000
C2	0.000	0.913	0.000
C3	-0.996	-0.214	0.000
O4	-0.704	-1.382	0.000
H5	2.120	1.303	0.000
H6	1.656	-0.157	0.876
H7	1.656	-0.157	-0.876
H8	-0.223	1.537	0.869
H9	-0.223	1.537	-0.869
H10	-2.054	0.094	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5185	2.5304	2.8248	1.0869	1.0866	1.0866	2.1733	2.1733	3.5184
C2	1.5185		1.5039	2.4005	2.1552	2.1577	2.1577	1.0924	1.0924	2.2115
C3	2.5304	1.5039		1.2035	3.4650	2.7932	2.7932	2.1014	2.1014	1.1025
O4	2.8248	2.4005	1.2035		3.8965	2.7995	2.7995	3.0827	3.0827	2.0000
H5	1.0869	2.1552	3.4650	3.8965		1.7652	1.7652	2.5098	2.5098	4.3455
H6	1.0866	2.1577	2.7932	2.7995	1.7652		1.7524	2.5303	3.0736	3.8205
H7	1.0866	2.1577	2.7932	2.7995	1.7652	1.7524		3.0736	2.5303	3.8205
H8	2.1733	1.0924	2.1014	3.0827	2.5098	2.5303	3.0736		1.7372	2.4876
H9	2.1733	1.0924	2.1014	3.0827	2.5098	3.0736	2.5303	1.7372		2.4876
H10	3.5184	2.2115	1.1025	2.0000	4.3455	3.8205	3.8205	2.4876	2.4876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.698	C1	C2	H8	111.649
C1	C2	H9	111.649	C2	C1	H5	110.535
C2	C1	H6	110.754	C2	C1	H7	110.754
C2	C3	O4	124.536	C2	C3	H10	115.233
C3	C2	H8	107.006	C3	C2	H9	107.006
O4	C3	H10	120.231	H5	C1	H6	108.609
H5	C1	H7	108.609	H6	C1	H7	107.486
H8	C2	H9	105.332

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)