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	hartrees
Energy at 0K	-192.611368
Energy at 298.15K	-192.617757
HF Energy	-191.966031
Nuclear repulsion energy	117.797762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3030	21.40
2	A'	3074	2949	15.39
3	A'	3049	2926	29.78
4	A'	2933	2814	138.94
5	A'	1825	1750	121.67
6	A'	1498	1437	6.64
7	A'	1462	1402	7.17
8	A'	1429	1371	9.76
9	A'	1415	1358	5.95
10	A'	1382	1326	4.52
11	A'	1127	1082	12.01
12	A'	1012	971	1.12
13	A'	878	843	18.13
14	A'	671	644	7.63
15	A'	263	252	8.13
16	A"	3162	3034	21.98
17	A"	3088	2962	12.70
18	A"	1493	1433	5.37
19	A"	1284	1232	0.34
20	A"	1151	1105	0.22
21	A"	904	867	1.70
22	A"	683	655	1.85
23	A"	247	237	0.38
24	A"	143	137	2.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	0.448	0.000
C2	0.000	0.925	0.000
C3	-1.004	-0.215	0.000
O4	-0.705	-1.392	0.000
H5	2.148	1.306	0.000
H6	1.661	-0.172	0.889
H7	1.661	-0.172	-0.889
H8	-0.223	1.560	0.882
H9	-0.223	1.560	-0.882
H10	-2.080	0.105	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5299	2.5460	2.8366	1.1038	1.1037	1.1037	2.1964	2.1964	3.5507
C2	1.5299		1.5189	2.4217	2.1815	2.1801	2.1801	1.1091	1.1091	2.2361
C3	2.5460	1.5189		1.2150	3.5001	2.8105	2.8105	2.1297	2.1297	1.1223
O4	2.8366	2.4217	1.2150		3.9269	2.8071	2.8071	3.1179	3.1179	2.0329
H5	1.1038	2.1815	3.5001	3.9269		1.7923	1.7923	2.5421	2.5421	4.3956
H6	1.1037	2.1801	2.8105	2.8071	1.7923		1.7788	2.5588	3.1120	3.8558
H7	1.1037	2.1801	2.8105	2.8071	1.7923	1.7788		3.1120	2.5588	3.8558
H8	2.1964	1.1091	2.1297	3.1179	2.5421	2.5588	3.1120		1.7635	2.5185
H9	2.1964	1.1091	2.1297	3.1179	2.5421	3.1120	2.5588	1.7635		2.5185
H10	3.5507	2.2361	1.1223	2.0329	4.3956	3.8558	3.8558	2.5185	2.5185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.247	C1	C2	H8	111.679
C1	C2	H9	111.679	C2	C1	H5	110.806
C2	C1	H6	110.708	C2	C1	H7	110.708
C2	C3	O4	124.328	C2	C3	H10	114.858
C3	C2	H8	107.236	C3	C2	H9	107.236
O4	C3	H10	120.814	H5	C1	H6	108.564
H5	C1	H7	108.564	H6	C1	H7	107.385
H8	C2	H9	105.309

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: QCISD/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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)