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	hartrees
Energy at 0K	-264.610202
Energy at 298.15K	-264.615290
HF Energy	-264.240195
Nuclear repulsion energy	188.818685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3211	0.10
2	A'	3508	3118	1.07
3	A'	3503	3114	2.82
4	A'	3485	3098	4.93
5	A'	3455	3071	14.73
6	A'	3282	2917	40.24
7	A'	1812	1611	8.73
8	A'	1764	1568	13.43
9	A'	1708	1518	7.04
10	A'	1582	1406	1.49
11	A'	1492	1326	9.62
12	A'	1420	1262	2.43
13	A'	1414	1257	1.96
14	A'	1352	1201	5.28
15	A'	1255	1116	7.57
16	A'	1141	1015	45.62
17	A'	1017	904	0.15
18	A'	595	529	3.70
19	A'	436	388	0.37
20	A'	381	339	1.78
21	A'	150	133	1.64
22	A"	1145	1018	12.09
23	A"	1102	980	2.37
24	A"	982	873	11.83
25	A"	978	869	0.87
26	A"	874	777	1.24
27	A"	677	602	0.46
28	A"	268	239	2.11
29	A"	187	166	0.75
30	A"	88	78	0.89

Atom	x (Å)	y (Å)
C1	-1.180	-1.607
O2	-1.174	-2.873
C3	0.073	-0.735
C4	0.000	0.625
C5	1.193	1.531
C6	1.105	2.883
H7	-2.135	-1.012
H8	1.049	-1.247
H9	-0.992	1.110
H10	2.182	1.043
H11	0.132	3.394
H12	2.001	3.518

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2668	1.5264	2.5240	3.9335	5.0371	1.1251	2.2575	2.7234	4.2800	5.1700	6.0318
O2	1.2668		2.4756	3.6897	4.9996	6.1905	2.0947	2.7538	3.9879	5.1569	6.4021	7.1367
C3	1.5264	2.4756		1.3613	2.5269	3.7614	2.2256	1.1025	2.1301	2.7577	4.1292	4.6695
C4	2.5240	3.6897	1.3613		1.4981	2.5137	2.6905	2.1461	1.1041	2.2215	2.7726	3.5181
C5	3.9335	4.9996	2.5269	1.4981		1.3549	4.1886	2.7817	2.2249	1.1023	2.1445	2.1457
C6	5.0371	6.1905	3.7614	2.5137	1.3549		5.0665	4.1304	2.7453	2.1317	1.0992	1.0986
H7	1.1251	2.0947	2.2256	2.6905	4.1886	5.0665		3.1928	2.4112	4.7811	4.9557	6.1348
H8	2.2575	2.7538	1.1025	2.1461	2.7817	4.1304	3.1928		3.1182	2.5550	4.7313	4.8600
H9	2.7234	3.9879	2.1301	1.1041	2.2249	2.7453	2.4112	3.1182		3.1741	2.5453	3.8411
H10	4.2800	5.1569	2.7577	2.2215	1.1023	2.1317	4.7811	2.5550	3.1741		3.1193	2.4822
H11	5.1700	6.4021	4.1292	2.7726	2.1445	1.0992	4.9557	4.7313	2.5453	3.1193		1.8730
H12	6.0318	7.1367	4.6695	3.5181	2.1457	1.0986	6.1348	4.8600	3.8411	2.4822	1.8730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.759	C1	C3	H8	117.437
O2	C1	C3	124.563	O2	C1	H7	122.155
C3	C1	H7	113.282	C3	C4	C5	124.120
C3	C4	H9	119.173	C4	C3	H8	120.803
C4	C5	C6	123.469	C4	C5	H10	116.534
C5	C4	H9	116.707	C5	C6	H11	121.471
C5	C6	H12	121.630	C6	C5	H10	119.997
H11	C6	H12	116.898

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)