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	hartrees
Energy at 0K	-192.807940
Energy at 298.15K	-192.814313
HF Energy	-192.669404
Nuclear repulsion energy	117.374316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	23.35
2	A'	3081	3081	17.37
3	A'	3041	3041	34.98
4	A'	2984	2984	112.82
5	A'	1693	1693	78.21
6	A'	1562	1562	8.31
7	A'	1522	1522	19.41
8	A'	1484	1484	7.88
9	A'	1447	1447	7.40
10	A'	1399	1399	8.36
11	A'	1141	1141	17.06
12	A'	1049	1049	1.54
13	A'	875	875	18.46
14	A'	681	681	5.45
15	A'	267	267	9.76
16	A"	3165	3165	24.52
17	A"	3070	3070	12.04
18	A"	1559	1559	7.31
19	A"	1317	1317	0.41
20	A"	1183	1183	0.61
21	A"	930	930	2.18
22	A"	717	717	5.10
23	A"	225	225	0.43
24	A"	129	129	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.457	0.450	0.000
C2	0.000	0.927	0.000
C3	-1.007	-0.200	0.000
O4	-0.710	-1.409	0.000
H5	2.142	1.303	0.000
H6	1.666	-0.163	0.881
H7	1.666	-0.163	-0.881
H8	-0.211	1.561	0.875
H9	-0.211	1.561	-0.875
H10	-2.068	0.108	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5329	2.5487	2.8555	1.0940	1.0936	1.0936	2.1866	2.1866	3.5416
C2	1.5329		1.5111	2.4411	2.1752	2.1766	2.1766	1.1008	1.1008	2.2240
C3	2.5487	1.5111		1.2451	3.4898	2.8146	2.8146	2.1207	2.1207	1.1045
O4	2.8555	2.4411	1.2451		3.9360	2.8237	2.8237	3.1355	3.1355	2.0361
H5	1.0940	2.1752	3.4898	3.9360		1.7756	1.7756	2.5242	2.5242	4.3765
H6	1.0936	2.1766	2.8146	2.8237	1.7756		1.7622	2.5481	3.0945	3.8457
H7	1.0936	2.1766	2.8146	2.8237	1.7756	1.7622		3.0945	2.5481	3.8457
H8	2.1866	1.1008	2.1207	3.1355	2.5242	2.5481	3.0945		1.7495	2.5141
H9	2.1866	1.1008	2.1207	3.1355	2.5242	3.0945	2.5481	1.7495		2.5141
H10	3.5416	2.2240	1.1045	2.0361	4.3765	3.8457	3.8457	2.5141	2.5141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.706	C1	C2	H8	111.186
C1	C2	H9	111.186	C2	C1	H5	110.686
C2	C1	H6	110.821	C2	C1	H7	110.821
C2	C3	O4	124.387	C2	C3	H10	115.605
C3	C2	H8	107.533	C3	C2	H9	107.533
O4	C3	H10	120.008	H5	C1	H6	108.523
H5	C1	H7	108.523	H6	C1	H7	107.358
H8	C2	H9	105.252

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)