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	hartrees
Energy at 0K	-268.551630
Energy at 298.15K	-268.557046
HF Energy	-267.670304
Nuclear repulsion energy	193.264604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3131	10.92
2	A'	3259	3071	4.33
3	A'	3240	3053	6.21
4	A'	3225	3039	8.61
5	A'	3212	3027	6.43
6	A'	3024	2850	73.57
7	A'	1829	1724	286.70
8	A'	1766	1664	2.94
9	A'	1698	1600	7.02
10	A'	1500	1414	2.14
11	A'	1455	1371	0.87
12	A'	1358	1280	1.76
13	A'	1352	1274	2.12
14	A'	1299	1224	0.44
15	A'	1226	1155	28.18
16	A'	1150	1084	69.49
17	A'	984	928	2.28
18	A'	609	574	12.71
19	A'	436	411	0.95
20	A'	389	367	4.71
21	A'	153	144	6.95
22	A"	1039	979	55.45
23	A"	1019	960	12.68
24	A"	984	927	4.19
25	A"	936	882	40.38
26	A"	843	795	6.30
27	A"	634	597	3.12
28	A"	260	245	9.49
29	A"	167	157	2.19
30	A"	83	78	3.53

Atom	x (Å)	y (Å)
C1	-1.130	-1.578
O2	-1.116	-2.797
C3	0.084	-0.742
C4	0.000	0.602
C5	1.152	1.502
C6	1.036	2.841
H7	-2.087	-1.029
H8	1.036	-1.260
H9	-0.982	1.068
H10	2.135	1.044
H11	0.067	3.324
H12	1.905	3.483

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2193	1.4739	2.4555	3.8334	4.9210	1.1040	2.1892	2.6504	4.1871	5.0465	5.9016
O2	1.2193		2.3799	3.5780	4.8612	6.0349	2.0177	2.6448	3.8679	5.0322	6.2351	6.9696
C3	1.4739	2.3799		1.3471	2.4856	3.7073	2.1904	1.0837	2.1015	2.7193	4.0668	4.6013
C4	2.4555	3.5780	1.3471		1.4619	2.4667	2.6488	2.1313	1.0874	2.1801	2.7232	3.4541
C5	3.8334	4.8612	2.4856	1.4619		1.3434	4.1107	2.7651	2.1779	1.0848	2.1205	2.1194
C6	4.9210	6.0349	3.7073	2.4667	1.3434		4.9727	4.1011	2.6862	2.1063	1.0830	1.0808
H7	1.1040	2.0177	2.1904	2.6488	4.1107	4.9727		3.1321	2.3702	4.7034	4.8571	6.0248
H8	2.1892	2.6448	1.0837	2.1313	2.7651	4.1011	3.1321		3.0818	2.5526	4.6861	4.8226
H9	2.6504	3.8679	2.1015	1.0874	2.1779	2.6862	2.3702	3.0818		3.1174	2.4884	3.7644
H10	4.1871	5.0322	2.7193	2.1801	1.0848	2.1063	4.7034	2.5526	3.1174		3.0785	2.4504
H11	5.0465	6.2351	4.0668	2.7232	2.1205	1.0830	4.8571	4.6861	2.4884	3.0785		1.8448
H12	5.9016	6.9696	4.6013	3.4541	2.1194	1.0808	6.0248	4.8226	3.7644	2.4504	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.955	C1	C3	H8	116.902
O2	C1	C3	123.905	O2	C1	H7	120.484
C3	C1	H7	115.611	C3	C4	C5	124.423
C3	C4	H9	118.972	C4	C3	H8	122.143
C4	C5	C6	123.069	C4	C5	H10	116.978
C5	C4	H9	116.605	C5	C6	H11	121.473
C5	C6	H12	121.539	C6	C5	H10	119.953
H11	C6	H12	116.988

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/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 C5H6O (Pentadienal)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)