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	hartrees
Energy at 0K	-192.638808
Energy at 298.15K	-192.645167
HF Energy	-191.965639
Nuclear repulsion energy	117.732853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3152	3036
2	A'	3065	2952
3	A'	3037	2925
4	A'	2915	2808
5	A'	1799	1733
6	A'	1491	1436
7	A'	1451	1397
8	A'	1418	1365
9	A'	1404	1353
10	A'	1369	1318
11	A'	1119	1078
12	A'	1004	968
13	A'	873	841
14	A'	666	641
15	A'	261	251
16	A"	3155	3039
17	A"	3077	2964
18	A"	1486	1432
19	A"	1274	1227
20	A"	1139	1097
21	A"	895	862
22	A"	675	650
23	A"	243	234
24	A"	140	135

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	0.446	0.000
C2	0.000	0.926	0.000
C3	-1.005	-0.213	0.000
O4	-0.703	-1.393	0.000
H5	2.150	1.303	0.000
H6	1.658	-0.175	0.890
H7	1.658	-0.175	-0.890
H8	-0.222	1.562	0.882
H9	-0.222	1.562	-0.882
H10	-2.082	0.106	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5304	2.5451	2.8340	1.1041	1.1039	1.1039	2.1977	2.1977	3.5516
C2	1.5304		1.5192	2.4234	2.1823	2.1801	2.1801	1.1097	1.1097	2.2380
C3	2.5451	1.5192		1.2180	3.5000	2.8082	2.8082	2.1307	2.1307	1.1231
O4	2.8340	2.4234	1.2180		3.9250	2.8021	2.8021	3.1207	3.1207	2.0364
H5	1.1041	2.1823	3.5000	3.9250		1.7932	1.7932	2.5439	2.5439	4.3978
H6	1.1039	2.1801	2.8082	2.8021	1.7932		1.7790	2.5596	3.1129	3.8548
H7	1.1039	2.1801	2.8082	2.8021	1.7932	1.7790		3.1129	2.5596	3.8548
H8	2.1977	1.1097	2.1307	3.1207	2.5439	2.5596	3.1129		1.7643	2.5212
H9	2.1977	1.1097	2.1307	3.1207	2.5439	3.1129	2.5596	1.7643		2.5212
H10	3.5516	2.2380	1.1231	2.0364	4.3978	3.8548	3.8548	2.5212	2.5212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.142	C1	C2	H8	111.714
C1	C2	H9	111.714	C2	C1	H5	110.827
C2	C1	H6	110.659	C2	C1	H7	110.659
C2	C3	O4	124.222	C2	C3	H10	114.949
C3	C2	H8	107.262	C3	C2	H9	107.262
O4	C3	H10	120.829	H5	C1	H6	108.610
H5	C1	H7	108.610	H6	C1	H7	107.373
H8	C2	H9	105.299

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)