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	hartrees
Energy at 0K	-192.652360
Energy at 298.15K	-192.658715
HF Energy	-191.991853
Nuclear repulsion energy	118.040446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3116	2999
2	A'	3040	2926
3	A'	3010	2898
4	A'	2897	2788
5	A'	1790	1723
6	A'	1522	1465
7	A'	1487	1431
8	A'	1446	1392
9	A'	1420	1367
10	A'	1384	1332
11	A'	1126	1083
12	A'	1010	972
13	A'	866	834
14	A'	673	648
15	A'	263	253
16	A"	3120	3003
17	A"	3043	2929
18	A"	1519	1462
19	A"	1293	1245
20	A"	1155	1112
21	A"	904	870
22	A"	679	653
23	A"	236	227
24	A"	139	133

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.450	0.000
C2	0.000	0.923	0.000
C3	-1.003	-0.214	0.000
O4	-0.706	-1.391	0.000
H5	2.140	1.304	0.000
H6	1.662	-0.165	0.883
H7	1.662	-0.165	-0.883
H8	-0.220	1.555	0.877
H9	-0.220	1.555	-0.877
H10	-2.076	0.092	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5286	2.5448	2.8370	1.0967	1.0959	1.0959	2.1890	2.1890	3.5469
C2	1.5286		1.5171	2.4196	2.1738	2.1740	2.1740	1.1027	1.1027	2.2359
C3	2.5448	1.5171		1.2136	3.4913	2.8081	2.8081	2.1243	2.1243	1.1152
O4	2.8370	2.4196	1.2136		3.9197	2.8085	2.8085	3.1117	3.1117	2.0190
H5	1.0967	2.1738	3.4913	3.9197		1.7799	1.7799	2.5305	2.5305	4.3865
H6	1.0959	2.1740	2.8081	2.8085	1.7799		1.7662	2.5497	3.0980	3.8489
H7	1.0959	2.1740	2.8081	2.8085	1.7799	1.7662		3.0980	2.5497	3.8489
H8	2.1890	1.1027	2.1243	3.1117	2.5305	2.5497	3.0980		1.7532	2.5199
H9	2.1890	1.1027	2.1243	3.1117	2.5305	3.0980	2.5497	1.7532		2.5199
H10	3.5469	2.2359	1.1152	2.0190	4.3865	3.8489	3.8489	2.5199	2.5199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.345	C1	C2	H8	111.571
C1	C2	H9	111.571	C2	C1	H5	110.718
C2	C1	H6	110.779	C2	C1	H7	110.779
C2	C3	O4	124.391	C2	C3	H10	115.444
C3	C2	H8	107.299	C3	C2	H9	107.299
O4	C3	H10	120.165	H5	C1	H6	108.538
H5	C1	H7	108.538	H6	C1	H7	107.382
H8	C2	H9	105.304

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)/6-311G*

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(T)/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)