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	hartrees
Energy at 0K	-192.976484
Energy at 298.15K	-192.982817
HF Energy	-192.764234
Nuclear repulsion energy	117.977133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3030	19.67
2	A'	3070	2953	17.71
3	A'	3037	2921	27.56
4	A'	2923	2811	126.01
5	A'	1766	1699	147.54
6	A'	1487	1430	7.27
7	A'	1442	1387	12.07
8	A'	1412	1358	16.76
9	A'	1398	1345	1.61
10	A'	1363	1311	7.26
11	A'	1117	1074	11.81
12	A'	1005	966	1.03
13	A'	866	833	20.90
14	A'	666	641	6.19
15	A'	253	244	8.54
16	A"	3152	3032	20.71
17	A"	3069	2952	9.22
18	A"	1481	1424	6.81
19	A"	1275	1227	0.40
20	A"	1140	1096	0.64
21	A"	896	862	1.06
22	A"	667	642	2.85
23	A"	231	222	0.62
24	A"	139	134	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.463	0.000
C2	0.000	0.914	0.000
C3	-1.000	-0.216	0.000
O4	-0.711	-1.398	0.000
H5	2.128	1.331	0.000
H6	1.677	-0.147	0.884
H7	1.677	-0.147	-0.884
H8	-0.234	1.544	0.875
H9	-0.234	1.544	-0.875
H10	-2.071	0.098	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5253	2.5496	2.8575	1.0972	1.0969	1.0969	2.1892	2.1892	3.5471
C2	1.5253		1.5090	2.4189	2.1686	2.1725	2.1725	1.1034	1.1034	2.2259
C3	2.5496	1.5090		1.2172	3.4901	2.8201	2.8201	2.1098	2.1098	1.1157
O4	2.8575	2.4189	1.2172		3.9383	2.8367	2.8367	3.1066	3.1066	2.0218
H5	1.0972	2.1686	3.4901	3.9383		1.7812	1.7812	2.5274	2.5274	4.3764
H6	1.0969	2.1725	2.8201	2.8367	1.7812		1.7687	2.5515	3.0993	3.8584
H7	1.0969	2.1725	2.8201	2.8367	1.7812	1.7687		3.0993	2.5515	3.8584
H8	2.1892	1.1034	2.1098	3.1066	2.5274	2.5515	3.0993		1.7501	2.4968
H9	2.1892	1.1034	2.1098	3.1066	2.5274	3.0993	2.5515	1.7501		2.4968
H10	3.5471	2.2259	1.1157	2.0218	4.3764	3.8584	3.8584	2.4968	2.4968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.336	C1	C2	H8	111.774
C1	C2	H9	111.774	C2	C1	H5	110.505
C2	C1	H6	110.833	C2	C1	H7	110.833
C2	C3	O4	124.724	C2	C3	H10	115.192
C3	C2	H8	106.701	C3	C2	H9	106.701
O4	C3	H10	120.085	H5	C1	H6	108.555
H5	C1	H7	108.555	H6	C1	H7	107.460
H8	C2	H9	104.946

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)