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	hartrees
Energy at 0K	-192.672461
Energy at 298.15K	-192.678761
HF Energy	-191.976530
Nuclear repulsion energy	117.380961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3112	3112
2	A'	3030	3030
3	A'	3003	3003
4	A'	2911	2911
5	A'	1749	1749
6	A'	1477	1477
7	A'	1435	1435
8	A'	1403	1403
9	A'	1386	1386
10	A'	1352	1352
11	A'	1107	1107
12	A'	990	990
13	A'	861	861
14	A'	655	655
15	A'	251	251
16	A"	3113	3113
17	A"	3039	3039
18	A"	1474	1474
19	A"	1262	1262
20	A"	1127	1127
21	A"	881	881
22	A"	660	660
23	A"	227	227
24	A"	136	136

Atom	x (Å)	y (Å)	z (Å)
C1	1.461	0.455	0.000
C2	0.000	0.926	0.000
C3	-1.007	-0.214	0.000
O4	-0.710	-1.401	0.000
H5	2.146	1.320	0.000
H6	1.672	-0.162	0.890
H7	1.672	-0.162	-0.890
H8	-0.228	1.558	0.883
H9	-0.228	1.558	-0.883
H10	-2.083	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5353	2.5575	2.8563	1.1036	1.1034	1.1034	2.2022	2.2022	3.5625
C2	1.5353		1.5207	2.4327	2.1824	2.1842	2.1842	1.1094	1.1094	2.2420
C3	2.5575	1.5207		1.2243	3.5069	2.8236	2.8236	2.1268	2.1268	1.1197
O4	2.8563	2.4327	1.2243		3.9450	2.8284	2.8284	3.1249	3.1249	2.0322
H5	1.1036	2.1824	3.5069	3.9450		1.7929	1.7929	2.5446	2.5446	4.4030
H6	1.1034	2.1842	2.8236	2.8284	1.7929		1.7802	2.5628	3.1163	3.8677
H7	1.1034	2.1842	2.8236	2.8284	1.7929	1.7802		3.1163	2.5628	3.8677
H8	2.2022	1.1094	2.1268	3.1249	2.5446	2.5628	3.1163		1.7657	2.5207
H9	2.2022	1.1094	2.1268	3.1249	2.5446	3.1163	2.5628	1.7657		2.5207
H10	3.5625	2.2420	1.1197	2.0322	4.4030	3.8677	3.8677	2.5207	2.5207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.623	C1	C2	H8	111.744
C1	C2	H9	111.744	C2	C1	H5	110.520
C2	C1	H6	110.681	C2	C1	H7	110.681
C2	C3	O4	124.458	C2	C3	H10	115.390
C3	C2	H8	106.884	C3	C2	H9	106.884
O4	C3	H10	120.152	H5	C1	H6	108.659
H5	C1	H7	108.659	H6	C1	H7	107.554
H8	C2	H9	105.461

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)