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	hartrees
Energy at 0K	-191.808971
Energy at 298.15K	-191.815368
HF Energy	-191.671341
Nuclear repulsion energy	117.825674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3013	17.41
2	A'	3096	2947	13.35
3	A'	3063	2916	16.51
4	A'	2943	2802	135.51
5	A'	1700	1619	56.65
6	A'	1584	1508	7.23
7	A'	1532	1459	20.12
8	A'	1491	1419	10.01
9	A'	1452	1382	5.13
10	A'	1381	1314	11.07
11	A'	1130	1076	19.82
12	A'	1025	976	1.90
13	A'	850	809	19.81
14	A'	687	654	2.77
15	A'	274	261	10.03
16	A"	3165	3013	18.84
17	A"	3091	2943	6.31
18	A"	1586	1510	7.73
19	A"	1336	1272	0.26
20	A"	1188	1131	0.72
21	A"	945	900	2.05
22	A"	717	682	6.33
23	A"	238	227	0.45
24	A"	125	119	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.444	0.418	0.000
C2	0.000	0.945	0.000
C3	-1.005	-0.193	0.000
O4	-0.696	-1.391	0.000
H5	2.159	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	2.5240	2.8024	1.0920	1.0920	1.0920	2.1904	2.1904	3.5155
C2	1.5369		1.5179	2.4375	2.1799	2.1708	2.1708	1.0979	1.0979	2.2139
C3	2.5240	1.5179		1.2378	3.4750	2.7677	2.7677	2.1307	2.1307	1.1046
O4	2.8024	2.4375	1.2378		3.8850	2.7472	2.7472	3.1309	3.1309	2.0465
H5	1.0920	2.1799	3.4750	3.8850		1.7773	1.7773	2.5368	2.5368	4.3629
H6	1.0920	2.1708	2.7677	2.7472	1.7773		1.7626	2.5389	3.0896	3.7978
H7	1.0920	2.1708	2.7677	2.7472	1.7773	1.7626		3.0896	2.5389	3.7978
H8	2.1904	1.0979	2.1307	3.1309	2.5368	2.5389	3.0896		1.7585	2.5121
H9	2.1904	1.0979	2.1307	3.1309	2.5368	3.0896	2.5389	1.7585		2.5121
H10	3.5155	2.2139	1.1046	2.0465	4.3629	3.7978	3.7978	2.5121	2.5121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.429	C1	C2	H8	111.381
C1	C2	H9	111.381	C2	C1	H5	110.907
C2	C1	H6	110.183	C2	C1	H7	110.183
C2	C3	O4	124.074	C2	C3	H10	114.250
C3	C2	H8	108.005	C3	C2	H9	108.005
O4	C3	H10	121.676	H5	C1	H6	108.937
H5	C1	H7	108.937	H6	C1	H7	107.618
H8	C2	H9	106.419

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: B2PLYP=FULL/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=FULL/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)