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	hartrees
Energy at 0K	-268.111912
Energy at 298.15K	-268.117362
HF Energy	-267.532399
Nuclear repulsion energy	190.931056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3103	16.21
2	A'	3185	3026	6.80
3	A'	3171	3012	4.15
4	A'	3160	3002	14.83
5	A'	3127	2971	11.04
6	A'	2970	2822	99.07
7	A'	1702	1617	28.19
8	A'	1658	1575	53.44
9	A'	1600	1520	27.31
10	A'	1501	1426	4.44
11	A'	1434	1363	1.74
12	A'	1369	1301	0.76
13	A'	1351	1284	1.03
14	A'	1312	1247	0.55
15	A'	1225	1164	19.94
16	A'	1143	1086	68.17
17	A'	989	940	3.18
18	A'	605	575	11.56
19	A'	437	415	0.79
20	A'	385	366	4.82
21	A'	152	145	5.98
22	A"	1029	978	63.56
23	A"	989	939	0.28
24	A"	974	925	8.93
25	A"	938	891	41.30
26	A"	834	793	5.51
27	A"	638	606	2.35
28	A"	266	253	8.13
29	A"	190	181	1.72
30	A"	92	88	3.43

Atom	x (Å)	y (Å)
C1	-1.142	-1.578
O2	-1.130	-2.844
C3	0.073	-0.746
C4	0.000	0.616
C5	1.161	1.513
C6	1.061	2.868
H7	-2.107	-1.032
H8	1.034	-1.267
H9	-0.989	1.091
H10	2.150	1.045
H11	0.092	3.370
H12	1.941	3.509

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2653	1.4729	2.4740	3.8549	4.9626	1.1087	2.1984	2.6741	4.2093	5.1004	5.9487
O2	1.2653		2.4175	3.6394	4.9217	6.1175	2.0586	2.6770	3.9375	5.0865	6.3329	7.0556
C3	1.4729	2.4175		1.3644	2.5074	3.7472	2.1986	1.0927	2.1226	2.7423	4.1167	4.6471
C4	2.4740	3.6394	1.3644		1.4669	2.4896	2.6749	2.1480	1.0974	2.1919	2.7558	3.4835
C5	3.8549	4.9217	2.5074	1.4669		1.3592	4.1417	2.7824	2.1909	1.0938	2.1431	2.1431
C6	4.9626	6.1175	3.7472	2.4896	1.3592		5.0247	4.1351	2.7131	2.1235	1.0913	1.0883
H7	1.1087	2.0586	2.1986	2.6749	4.1417	5.0247		3.1496	2.3995	4.7361	4.9209	6.0830
H8	2.1984	2.6770	1.0927	2.1480	2.7824	4.1351	3.1496		3.1069	2.5668	4.7318	4.8611
H9	2.6741	3.9375	2.1226	1.0974	2.1909	2.7131	2.3995	3.1069		3.1390	2.5225	3.7985
H10	4.2093	5.0865	2.7423	2.1919	1.0938	2.1235	4.7361	2.5668	3.1390		3.1049	2.4729
H11	5.1004	6.3329	4.1167	2.7558	2.1431	1.0913	4.9209	4.7318	2.5225	3.1049		1.8538
H12	5.9487	7.0556	4.6471	3.4835	2.1431	1.0883	6.0830	4.8611	3.7985	2.4729	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.326	C1	C3	H8	117.162
O2	C1	C3	123.813	O2	C1	H7	120.118
C3	C1	H7	116.069	C3	C4	C5	124.613
C3	C4	H9	118.733	C4	C3	H8	121.511
C4	C5	C6	123.470	C4	C5	H10	116.993
C5	C4	H9	116.655	C5	C6	H11	121.605
C5	C6	H12	121.855	C6	C5	H10	119.537
H11	C6	H12	116.540

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)