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	hartrees
Energy at 0K	-268.631633
Energy at 298.15K	-268.637108
HF Energy	-267.716688
Nuclear repulsion energy	193.298124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3118	10.78
2	A'	3206	3062	5.03
3	A'	3189	3046	6.05
4	A'	3171	3028	7.57
5	A'	3162	3020	5.63
6	A'	2955	2822	90.58
7	A'	1849	1766	223.97
8	A'	1750	1671	5.89
9	A'	1681	1606	8.29
10	A'	1475	1408	2.95
11	A'	1441	1377	3.03
12	A'	1334	1274	2.69
13	A'	1331	1271	2.58
14	A'	1273	1216	0.72
15	A'	1203	1149	22.71
16	A'	1130	1079	69.33
17	A'	969	925	2.02
18	A'	606	579	12.64
19	A'	432	413	0.72
20	A'	385	368	4.34
21	A'	150	143	5.75
22	A"	1044	997	37.09
23	A"	1027	981	21.74
24	A"	987	943	4.22
25	A"	932	890	34.55
26	A"	852	814	5.08
27	A"	640	611	2.69
28	A"	271	259	7.87
29	A"	188	179	1.61
30	A"	90	86	2.91

Atom	x (Å)	y (Å)
C1	-1.133	-1.586
O2	-1.116	-2.792
C3	0.085	-0.742
C4	0.000	0.600
C5	1.153	1.504
C6	1.037	2.841
H7	-2.090	-1.023
H8	1.041	-1.262
H9	-0.987	1.067
H10	2.139	1.042
H11	0.062	3.324
H12	1.910	3.487

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2059	1.4814	2.4626	3.8440	4.9305	1.1110	2.1976	2.6577	4.1969	5.0533	5.9156
O2	1.2059		2.3760	3.5715	4.8589	6.0308	2.0193	2.6451	3.8617	5.0299	6.2283	6.9703
C3	1.4814	2.3760		1.3451	2.4875	3.7076	2.1931	1.0881	2.1029	2.7212	4.0658	4.6061
C4	2.4626	3.5715	1.3451		1.4652	2.4691	2.6468	2.1330	1.0917	2.1845	2.7240	3.4612
C5	3.8440	4.8589	2.4875	1.4652		1.3420	4.1120	2.7679	2.1842	1.0890	2.1215	2.1223
C6	4.9305	6.0308	3.7076	2.4691	1.3420		4.9713	4.1026	2.6912	2.1099	1.0876	1.0856
H7	1.1110	2.0193	2.1931	2.6468	4.1120	4.9713		3.1402	2.3640	4.7070	4.8507	6.0285
H8	2.1976	2.6451	1.0881	2.1330	2.7679	4.1026	3.1402		3.0878	2.5520	4.6883	4.8274
H9	2.6577	3.8617	2.1029	1.0917	2.1842	2.6912	2.3640	3.0878		3.1262	2.4883	3.7741
H10	4.1969	5.0299	2.7212	2.1845	1.0890	2.1099	4.7070	2.5520	3.1262		3.0854	2.4559
H11	5.0533	6.2283	4.0658	2.7240	2.1215	1.0876	4.8507	4.6883	2.4883	3.0854		1.8544
H12	5.9156	6.9703	4.6061	3.4612	2.1223	1.0856	6.0285	4.8274	3.7741	2.4559	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.131	C1	C3	H8	116.747
O2	C1	C3	123.970	O2	C1	H7	121.224
C3	C1	H7	114.805	C3	C4	C5	124.472
C3	C4	H9	118.937	C4	C3	H8	122.121
C4	C5	C6	123.117	C4	C5	H10	116.806
C5	C4	H9	116.592	C5	C6	H11	121.303
C5	C6	H12	121.552	C6	C5	H10	120.076
H11	C6	H12	117.145

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)