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	hartrees
Energy at 0K	-192.825556
Energy at 298.15K	-192.831997
HF Energy	-192.023380
Nuclear repulsion energy	119.236397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3026	13.68
2	A'	3111	2954	14.63
3	A'	3082	2926	19.31
4	A'	2969	2818	121.03
5	A'	1788	1697	101.77
6	A'	1528	1451	7.37
7	A'	1476	1401	12.57
8	A'	1446	1373	12.83
9	A'	1427	1355	2.78
10	A'	1386	1316	10.29
11	A'	1137	1079	12.02
12	A'	1022	971	0.82
13	A'	888	843	21.33
14	A'	681	646	5.75
15	A'	261	248	8.11
16	A"	3186	3025	13.87
17	A"	3108	2950	5.71
18	A"	1523	1446	7.45
19	A"	1300	1235	0.35
20	A"	1164	1105	0.67
21	A"	923	876	1.11
22	A"	682	648	3.20
23	A"	255	243	0.35
24	A"	153	145	2.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.437	0.445	0.000
C2	0.000	0.913	0.000
C3	-0.991	-0.206	0.000
O4	-0.697	-1.380	0.000
H5	2.118	1.288	0.000
H6	1.640	-0.165	0.873
H7	1.640	-0.165	-0.873
H8	-0.223	1.536	0.866
H9	-0.223	1.536	-0.866
H10	-2.047	0.102	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5114	2.5141	2.8083	1.0840	1.0838	1.0838	2.1670	2.1670	3.5011
C2	1.5114		1.4952	2.3971	2.1509	2.1476	2.1476	1.0898	1.0898	2.2020
C3	2.5141	1.4952		1.2104	3.4498	2.7723	2.7723	2.0921	2.0921	1.1002
O4	2.8083	2.3971	1.2104		3.8790	2.7751	2.7751	3.0793	3.0793	2.0052
H5	1.0840	2.1509	3.4498	3.8790		1.7612	1.7612	2.5080	2.5080	4.3308
H6	1.0838	2.1476	2.7723	2.7751	1.7612		1.7461	2.5222	3.0636	3.7983
H7	1.0838	2.1476	2.7723	2.7751	1.7612	1.7461		3.0636	2.5222	3.7983
H8	2.1670	1.0898	2.0921	3.0793	2.5080	2.5222	3.0636		1.7317	2.4769
H9	2.1670	1.0898	2.0921	3.0793	2.5080	3.0636	2.5222	1.7317		2.4769
H10	3.5011	2.2020	1.1002	2.0052	4.3308	3.7983	3.7983	2.4769	2.4769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.476	C1	C2	H8	111.808
C1	C2	H9	111.808	C2	C1	H5	110.864
C2	C1	H6	110.608	C2	C1	H7	110.608
C2	C3	O4	124.413	C2	C3	H10	115.240
C3	C2	H8	107.015	C3	C2	H9	107.015
O4	C3	H10	120.347	H5	C1	H6	108.670
H5	C1	H7	108.670	H6	C1	H7	107.320
H8	C2	H9	105.218

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)