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	hartrees
Energy at 0K	-268.139794
Energy at 298.15K	-268.145203
HF Energy	-267.533822
Nuclear repulsion energy	191.004428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3088	20.54
2	A'	3153	3025	7.38
3	A'	3133	3006	3.76
4	A'	3121	2995	18.16
5	A'	3099	2973	10.48
6	A'	2968	2848	77.44
7	A'	1741	1670	41.95
8	A'	1710	1640	52.57
9	A'	1658	1590	0.95
10	A'	1496	1436	2.44
11	A'	1441	1383	0.75
12	A'	1363	1307	0.95
13	A'	1349	1294	1.74
14	A'	1308	1255	0.36
15	A'	1218	1168	12.30
16	A'	1131	1086	52.39
17	A'	980	941	1.79
18	A'	607	583	12.02
19	A'	435	418	0.90
20	A'	386	370	5.45
21	A'	153	147	6.22
22	A"	1012	971	57.53
23	A"	984	944	2.07
24	A"	967	928	9.44
25	A"	935	898	39.59
26	A"	834	800	5.15
27	A"	628	603	2.46
28	A"	257	246	8.46
29	A"	182	174	2.53
30	A"	89	85	4.35

Atom	x (Å)	y (Å)
C1	-1.168	-1.575
O2	-1.153	-2.824
C3	0.059	-0.743
C4	0.000	0.615
C5	1.180	1.501
C6	1.102	2.856
H7	-2.134	-1.029
H8	1.014	-1.279
H9	-0.983	1.108
H10	2.162	1.013
H11	0.141	3.379
H12	1.994	3.486

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2497	1.4820	2.4815	3.8695	4.9782	1.1094	2.2019	2.6891	4.2172	5.1238	5.9669
O2	1.2497		2.4081	3.6272	4.9144	6.1114	2.0457	2.6615	3.9360	5.0709	6.3369	7.0511
C3	1.4820	2.4081		1.3593	2.5088	3.7473	2.2114	1.0951	2.1242	2.7400	4.1233	4.6506
C4	2.4815	3.6272	1.3593		1.4756	2.4974	2.6938	2.1481	1.0995	2.1982	2.7680	3.4952
C5	3.8695	4.9144	2.5088	1.4756		1.3569	4.1694	2.7851	2.1978	1.0968	2.1463	2.1450
C6	4.9782	6.1114	3.7473	2.4974	1.3569		5.0562	4.1358	2.7204	2.1259	1.0945	1.0916
H7	1.1094	2.0457	2.2114	2.6938	4.1694	5.0562		3.1579	2.4276	4.7566	4.9606	6.1173
H8	2.2019	2.6615	1.0951	2.1481	2.7851	4.1358	3.1579		3.1120	2.5635	4.7394	4.8645
H9	2.6891	3.9360	2.1242	1.0995	2.1978	2.7204	2.4276	3.1120		3.1459	2.5338	3.8093
H10	4.2172	5.0709	2.7400	2.1982	1.0968	2.1259	4.7566	2.5635	3.1459		3.1119	2.4785
H11	5.1238	6.3369	4.1233	2.7680	2.1463	1.0945	4.9606	4.7394	2.5338	3.1119		1.8558
H12	5.9669	7.0511	4.6506	3.4952	2.1450	1.0916	6.1173	4.8645	3.8093	2.4785	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.647	C1	C3	H8	116.590
O2	C1	C3	123.438	O2	C1	H7	120.140
C3	C1	H7	116.422	C3	C4	C5	124.445
C3	C4	H9	119.135	C4	C3	H8	121.764
C4	C5	C6	123.638	C4	C5	H10	116.650
C5	C4	H9	116.420	C5	C6	H11	121.849
C5	C6	H12	121.964	C6	C5	H10	119.712
H11	C6	H12	116.187

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/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 C5H6O (Pentadienal)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)