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	hartrees
Energy at 0K	-192.670089
Energy at 298.15K	-192.676388
HF Energy	-191.975603
Nuclear repulsion energy	117.331791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3115	3046
2	A'	3034	2966
3	A'	3006	2939
4	A'	2913	2848
5	A'	1744	1705
6	A'	1478	1445
7	A'	1437	1405
8	A'	1402	1371
9	A'	1386	1355
10	A'	1353	1323
11	A'	1108	1083
12	A'	993	971
13	A'	860	841
14	A'	654	640
15	A'	251	246
16	A"	3117	3048
17	A"	3042	2974
18	A"	1474	1441
19	A"	1264	1236
20	A"	1126	1101
21	A"	882	862
22	A"	663	648
23	A"	230	225
24	A"	134	131

Atom	x (Å)	y (Å)	z (Å)
C1	1.462	0.456	0.000
C2	0.000	0.926	0.000
C3	-1.008	-0.214	0.000
O4	-0.710	-1.402	0.000
H5	2.146	1.322	0.000
H6	1.673	-0.161	0.891
H7	1.673	-0.161	-0.891
H8	-0.228	1.558	0.883
H9	-0.228	1.558	-0.883
H10	-2.084	0.096	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5353	2.5583	2.8577	1.1043	1.1039	1.1039	2.2023	2.2023	3.5641
C2	1.5353		1.5208	2.4335	2.1825	2.1849	2.1849	1.1098	1.1098	2.2431
C3	2.5583	1.5208		1.2253	3.5078	2.8254	2.8254	2.1271	2.1271	1.1206
O4	2.8577	2.4335	1.2253		3.9469	2.8306	2.8306	3.1261	3.1261	2.0337
H5	1.1043	2.1825	3.5078	3.9469		1.7937	1.7937	2.5442	2.5442	4.4044
H6	1.1039	2.1849	2.8254	2.8306	1.7937		1.7817	2.5632	3.1171	3.8702
H7	1.1039	2.1849	2.8254	2.8306	1.7937	1.7817		3.1171	2.5632	3.8702
H8	2.2023	1.1098	2.1271	3.1261	2.5442	2.5632	3.1171		1.7661	2.5218
H9	2.2023	1.1098	2.1271	3.1261	2.5442	3.1171	2.5632	1.7661		2.5218
H10	3.5641	2.2431	1.1206	2.0337	4.4044	3.8702	3.8702	2.5218	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.672	C1	C2	H8	111.727
C1	C2	H9	111.727	C2	C1	H5	110.483
C2	C1	H6	110.694	C2	C1	H7	110.694
C2	C3	O4	124.438	C2	C3	H10	115.422
C3	C2	H8	106.883	C3	C2	H9	106.883
O4	C3	H10	120.140	H5	C1	H6	108.641
H5	C1	H7	108.641	H6	C1	H7	107.601
H8	C2	H9	105.443

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD(T)/aug-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: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)