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	hartrees
Energy at 0K	-192.629937
Energy at 298.15K	-192.636270
HF Energy	-191.964023
Nuclear repulsion energy	117.988671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3181	3052
2	A'	3097	2972
3	A'	3065	2941
4	A'	2981	2860
5	A'	1778	1706
6	A'	1535	1473
7	A'	1498	1437
8	A'	1460	1401
9	A'	1434	1376
10	A'	1400	1344
11	A'	1135	1089
12	A'	1020	979
13	A'	875	839
14	A'	670	643
15	A'	258	248
16	A"	3187	3058
17	A"	3102	2977
18	A"	1530	1468
19	A"	1296	1244
20	A"	1164	1117
21	A"	909	872
22	A"	687	660
23	A"	233	224
24	A"	124	119

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	0.455	0.000
C2	0.000	0.922	0.000
C3	-1.002	-0.210	0.000
O4	-0.706	-1.399	0.000
H5	2.128	1.314	0.000
H6	1.664	-0.154	0.881
H7	1.664	-0.154	-0.881
H8	-0.223	1.548	0.874
H9	-0.223	1.548	-0.874
H10	-2.066	0.095	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5266	2.5443	2.8464	1.0917	1.0910	1.0910	2.1834	2.1834	3.5378
C2	1.5266		1.5118	2.4257	2.1634	2.1680	2.1680	1.0977	1.0977	2.2252
C3	2.5443	1.5118		1.2250	3.4812	2.8083	2.8083	2.1121	2.1121	1.1065
O4	2.8464	2.4257	1.2250		3.9230	2.8185	2.8185	3.1112	3.1112	2.0198
H5	1.0917	2.1634	3.4812	3.9230		1.7732	1.7732	2.5184	2.5184	4.3671
H6	1.0910	2.1680	2.8083	2.8185	1.7732		1.7614	2.5404	3.0873	3.8403
H7	1.0910	2.1680	2.8083	2.8185	1.7732	1.7614		3.0873	2.5404	3.8403
H8	2.1834	1.0977	2.1121	3.1112	2.5184	2.5404	3.0873		1.7475	2.5043
H9	2.1834	1.0977	2.1121	3.1112	2.5184	3.0873	2.5404	1.7475		2.5043
H10	3.5378	2.2252	1.1065	2.0198	4.3671	3.8403	3.8403	2.5043	2.5043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.724	C1	C2	H8	111.563
C1	C2	H9	111.563	C2	C1	H5	110.330
C2	C1	H6	110.735	C2	C1	H7	110.735
C2	C3	O4	124.500	C2	C3	H10	115.526
C3	C2	H8	107.005	C3	C2	H9	107.005
O4	C3	H10	119.974	H5	C1	H6	108.655
H5	C1	H7	108.655	H6	C1	H7	107.650
H8	C2	H9	105.498

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)