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	hartrees
Energy at 0K	-192.683598
Energy at 298.15K	-192.689903
HF Energy	-191.976796
Nuclear repulsion energy	117.488656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3118	3118
2	A'	3035	3035
3	A'	3008	3008
4	A'	2915	2915
5	A'	1753	1753
6	A'	1479	1479
7	A'	1436	1436
8	A'	1405	1405
9	A'	1388	1388
10	A'	1354	1354
11	A'	1108	1108
12	A'	991	991
13	A'	862	862
14	A'	657	657
15	A'	252	252
16	A"	3119	3119
17	A"	3045	3045
18	A"	1476	1476
19	A"	1264	1264
20	A"	1128	1128
21	A"	882	882
22	A"	660	660
23	A"	227	227
24	A"	137	137

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	0.454	0.000
C2	0.000	0.925	0.000
C3	-1.006	-0.213	0.000
O4	-0.709	-1.400	0.000
H5	2.145	1.318	0.000
H6	1.670	-0.162	0.889
H7	1.670	-0.162	-0.889
H8	-0.228	1.556	0.882
H9	-0.228	1.556	-0.882
H10	-2.081	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5338	2.5545	2.8534	1.1027	1.1024	1.1024	2.2003	2.2003	3.5589
C2	1.5338		1.5191	2.4307	2.1806	2.1822	2.1822	1.1084	1.1084	2.2399
C3	2.5545	1.5191		1.2234	3.5033	2.8203	2.8203	2.1246	2.1246	1.1188
O4	2.8534	2.4307	1.2234		3.9412	2.8252	2.8252	3.1222	3.1222	2.0304
H5	1.1027	2.1806	3.5033	3.9412		1.7913	1.7913	2.5427	2.5427	4.3990
H6	1.1024	2.1822	2.8203	2.8252	1.7913		1.7786	2.5604	3.1135	3.8637
H7	1.1024	2.1822	2.8203	2.8252	1.7913	1.7786		3.1135	2.5604	3.8637
H8	2.2003	1.1084	2.1246	3.1222	2.5427	2.5604	3.1135		1.7644	2.5183
H9	2.2003	1.1084	2.1246	3.1222	2.5427	3.1135	2.5604	1.7644		2.5183
H10	3.5589	2.2399	1.1188	2.0304	4.3990	3.8637	3.8637	2.5183	2.5183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.597	C1	C2	H8	111.754
C1	C2	H9	111.754	C2	C1	H5	110.535
C2	C1	H6	110.680	C2	C1	H7	110.680
C2	C3	O4	124.477	C2	C3	H10	115.398
C3	C2	H8	106.877	C3	C2	H9	106.877
O4	C3	H10	120.125	H5	C1	H6	108.652
H5	C1	H7	108.652	H6	C1	H7	107.554
H8	C2	H9	105.485

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)