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	hartrees
Energy at 0K	-268.429209
Energy at 298.15K	-268.434875
HF Energy	-267.708021
Nuclear repulsion energy	194.612476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3099	11.62
2	A'	3292	3046	5.91
3	A'	3278	3033	5.92
4	A'	3257	3014	11.25
5	A'	3252	3009	3.18
6	A'	3052	2824	93.33
7	A'	1913	1770	394.14
8	A'	1822	1686	24.06
9	A'	1750	1619	18.49
10	A'	1528	1414	4.81
11	A'	1488	1377	2.67
12	A'	1392	1288	1.95
13	A'	1384	1281	3.18
14	A'	1328	1228	1.17
15	A'	1247	1154	31.08
16	A'	1166	1079	96.80
17	A'	1006	931	3.77
18	A'	628	581	16.26
19	A'	448	414	0.75
20	A'	402	372	5.34
21	A'	157	145	6.68
22	A"	1095	1013	31.50
23	A"	1079	998	33.96
24	A"	1041	964	13.48
25	A"	1008	933	38.41
26	A"	913	845	10.03
27	A"	677	626	3.57
28	A"	287	265	9.89
29	A"	201	186	1.65
30	A"	95	88	3.51

Atom	x (Å)	y (Å)
C1	-1.123	-1.578
O2	-1.109	-2.774
C3	0.086	-0.737
C4	0.000	0.594
C5	1.146	1.498
C6	1.027	2.822
H7	-2.078	-1.026
H8	1.035	-1.254
H9	-0.980	1.057
H10	2.127	1.044
H11	0.061	3.306
H12	1.892	3.467

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1966	1.4724	2.4451	3.8221	4.8973	1.1027	2.1822	2.6391	4.1756	5.0251	5.8766
O2	1.1966		2.3616	3.5462	4.8307	5.9902	1.9987	2.6280	3.8339	5.0048	6.1916	6.9246
C3	1.4724	2.3616		1.3339	2.4737	3.6816	2.1829	1.0811	2.0872	2.7089	4.0429	4.5751
C4	2.4451	3.5462	1.3339		1.4593	2.4535	2.6351	2.1184	1.0842	2.1741	2.7124	3.4394
C5	3.8221	4.8307	2.4737	1.4593		1.3294	4.0944	2.7546	2.1710	1.0817	2.1080	2.1050
C6	4.8973	5.9902	3.6816	2.4535	1.3294		4.9450	4.0764	2.6728	2.0913	1.0803	1.0784
H7	1.1027	1.9987	2.1829	2.6351	4.0944	4.9450		3.1213	2.3552	4.6870	4.8315	5.9954
H8	2.1822	2.6280	1.0811	2.1184	2.7546	4.0764	3.1213		3.0667	2.5442	4.6629	4.7977
H9	2.6391	3.8339	2.0872	1.0842	2.1710	2.6728	2.3552	3.0667		3.1074	2.4778	3.7487
H10	4.1756	5.0048	2.7089	2.1741	1.0817	2.0913	4.6870	2.5442	3.1074		3.0637	2.4342
H11	5.0251	6.1916	4.0429	2.7124	2.1080	1.0803	4.8315	4.6629	2.4778	3.0637		1.8379
H12	5.8766	6.9246	4.5751	3.4394	2.1050	1.0784	5.9954	4.7977	3.7487	2.4342	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.140	C1	C3	H8	116.597
O2	C1	C3	124.137	O2	C1	H7	120.692
C3	C1	H7	115.171	C3	C4	C5	124.597
C3	C4	H9	118.981	C4	C3	H8	122.264
C4	C5	C6	123.166	C4	C5	H10	116.874
C5	C4	H9	116.422	C5	C6	H11	121.705
C5	C6	H12	121.568	C6	C5	H10	119.960
H11	C6	H12	116.727

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)