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	hartrees
Energy at 0K	-191.808972
Energy at 298.15K
HF Energy	-191.671342
Nuclear repulsion energy	117.828154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3165	17.39
2	A'	3095	3095	13.35
3	A'	3063	3063	16.51
4	A'	2943	2943	135.45
5	A'	1700	1700	56.62
6	A'	1584	1584	7.24
7	A'	1532	1532	20.13
8	A'	1491	1491	10.03
9	A'	1451	1451	5.12
10	A'	1381	1381	11.06
11	A'	1130	1130	19.81
12	A'	1025	1025	1.89
13	A'	850	850	19.82
14	A'	687	687	2.75
15	A'	274	274	10.03
16	A"	3165	3165	18.83
17	A"	3091	3091	6.31
18	A"	1586	1586	7.72
19	A"	1336	1336	0.26
20	A"	1188	1188	0.72
21	A"	945	945	2.05
22	A"	717	717	6.33
23	A"	237	237	0.48
24	A"	123	123	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.417	0.000
C2	0.000	0.945	0.000
C3	-1.005	-0.193	0.000
O4	-0.696	-1.391	0.000
H5	2.160	1.242	0.000
H6	1.618	-0.203	0.881
H7	1.618	-0.203	-0.881
H8	-0.197	1.572	0.879
H9	-0.197	1.572	-0.879
H10	-2.060	0.134	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5369	2.5239	2.8019	1.0920	1.0920	1.0920	2.1903	2.1903	3.5155
C2	1.5369		1.5179	2.4374	2.1799	2.1708	2.1708	1.0979	1.0979	2.2140
C3	2.5239	1.5179		1.2378	3.4749	2.7675	2.7675	2.1308	2.1308	1.1045
O4	2.8019	2.4374	1.2378		3.8846	2.7467	2.7467	3.1310	3.1310	2.0465
H5	1.0920	2.1799	3.4749	3.8846		1.7773	1.7773	2.5368	2.5368	4.3629
H6	1.0920	2.1708	2.7675	2.7467	1.7773		1.7626	2.5389	3.0896	3.7976
H7	1.0920	2.1708	2.7675	2.7467	1.7773	1.7626		3.0896	2.5389	3.7976
H8	2.1903	1.0979	2.1308	3.1310	2.5368	2.5389	3.0896		1.7585	2.5124
H9	2.1903	1.0979	2.1308	3.1310	2.5368	3.0896	2.5389	1.7585		2.5124
H10	3.5155	2.2140	1.1045	2.0465	4.3629	3.7976	3.7976	2.5124	2.5124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.417	C1	C2	H8	111.378
C1	C2	H9	111.378	C2	C1	H5	110.906
C2	C1	H6	110.184	C2	C1	H7	110.184
C2	C3	O4	124.064	C2	C3	H10	114.259
C3	C2	H8	108.014	C3	C2	H9	108.014
O4	C3	H10	121.676	H5	C1	H6	108.935
H5	C1	H7	108.935	H6	C1	H7	107.620
H8	C2	H9	106.421

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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=FULLultrafine/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)