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	hartrees
Energy at 0K	-192.961767
Energy at 298.15K	-192.968101
HF Energy	-192.754909
Nuclear repulsion energy	118.184625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3016	20.39
2	A'	3093	2941	20.01
3	A'	3055	2905	27.88
4	A'	2951	2806	127.43
5	A'	1786	1699	151.42
6	A'	1527	1452	7.91
7	A'	1479	1407	14.83
8	A'	1447	1376	13.61
9	A'	1427	1357	2.76
10	A'	1389	1321	8.55
11	A'	1128	1073	13.19
12	A'	1017	967	1.30
13	A'	867	825	20.50
14	A'	673	640	5.94
15	A'	256	244	8.68
16	A"	3176	3021	20.62
17	A"	3087	2936	9.95
18	A"	1521	1446	7.79
19	A"	1294	1231	0.59
20	A"	1160	1103	0.50
21	A"	912	867	1.59
22	A"	681	648	2.98
23	A"	231	219	0.49
24	A"	132	126	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.455	0.462	0.000
C2	0.000	0.914	0.000
C3	-0.999	-0.214	0.000
O4	-0.710	-1.398	0.000
H5	2.123	1.324	0.000
H6	1.673	-0.146	0.879
H7	1.673	-0.146	-0.879
H8	-0.229	1.542	0.871
H9	-0.229	1.542	-0.871
H10	-2.063	0.097	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5235	2.5453	2.8540	1.0909	1.0904	1.0904	2.1819	2.1819	3.5364
C2	1.5235		1.5072	2.4188	2.1626	2.1667	2.1667	1.0974	1.0974	2.2187
C3	2.5453	1.5072		1.2184	3.4807	2.8137	2.8137	2.1056	2.1056	1.1083
O4	2.8540	2.4188	1.2184		3.9289	2.8319	2.8319	3.1033	3.1033	2.0161
H5	1.0909	2.1626	3.4807	3.9289		1.7704	1.7704	2.5183	2.5183	4.3622
H6	1.0904	2.1667	2.8137	2.8319	1.7704		1.7577	2.5429	3.0865	3.8453
H7	1.0904	2.1667	2.8137	2.8319	1.7704	1.7577		3.0865	2.5429	3.8453
H8	2.1819	1.0974	2.1056	3.1033	2.5183	2.5429	3.0865		1.7411	2.4911
H9	2.1819	1.0974	2.1056	3.1033	2.5183	3.0865	2.5429	1.7411		2.4911
H10	3.5364	2.2187	1.1083	2.0161	4.3622	3.8453	3.8453	2.4911	2.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.242	C1	C2	H8	111.685
C1	C2	H9	111.685	C2	C1	H5	110.530
C2	C1	H6	110.884	C2	C1	H7	110.884
C2	C3	O4	124.764	C2	C3	H10	115.202
C3	C2	H8	106.827	C3	C2	H9	106.827
O4	C3	H10	120.033	H5	C1	H6	108.513
H5	C1	H7	108.513	H6	C1	H7	107.411
H8	C2	H9	104.992

All results from a given calculation for CH₃CH₂CHO (Propanal)

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

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/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)