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	hartrees
Energy at 0K	-268.527068
Energy at 298.15K	-268.532577
HF Energy	-267.658855
Nuclear repulsion energy	193.585110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3128	8.03
2	A'	3270	3056	3.45
3	A'	3253	3040	5.54
4	A'	3241	3028	5.54
5	A'	3216	3005	7.49
6	A'	2990	2794	101.48
7	A'	1769	1653	198.11
8	A'	1738	1624	7.82
9	A'	1676	1566	3.73
10	A'	1498	1400	2.26
11	A'	1450	1355	0.46
12	A'	1353	1264	2.09
13	A'	1347	1259	2.04
14	A'	1293	1208	2.89
15	A'	1223	1143	23.93
16	A'	1161	1084	80.94
17	A'	988	923	3.23
18	A'	607	567	12.12
19	A'	437	408	0.71
20	A'	387	361	4.04
21	A'	151	141	5.77
22	A"	1060	990	44.38
23	A"	1021	954	4.05
24	A"	995	930	5.20
25	A"	938	877	33.28
26	A"	852	796	3.94
27	A"	651	608	1.75
28	A"	278	260	6.43
29	A"	198	185	1.45
30	A"	93	87	2.85

Atom	x (Å)	y (Å)
C1	-1.101	-1.582
O2	-1.087	-2.808
C3	0.099	-0.744
C4	0.000	0.602
C5	1.129	1.510
C6	0.991	2.847
H7	-2.057	-1.024
H8	1.057	-1.246
H9	-0.990	1.050
H10	2.119	1.071
H11	0.013	3.308
H12	1.847	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2270	1.4636	2.4457	3.8125	4.8978	1.1065	2.1847	2.6340	4.1723	5.0152	5.8785
O2	1.2270		2.3808	3.5794	4.8540	6.0248	2.0316	2.6527	3.8597	5.0325	6.2147	6.9609
C3	1.4636	2.3808		1.3494	2.4784	3.6997	2.1738	1.0826	2.0984	2.7158	4.0528	4.5936
C4	2.4457	3.5794	1.3494		1.4491	2.4537	2.6218	2.1296	1.0869	2.1706	2.7062	3.4399
C5	3.8125	4.8540	2.4784	1.4491		1.3434	4.0709	2.7578	2.1687	1.0835	2.1159	2.1191
C6	4.8978	6.0248	3.6997	2.4537	1.3434		4.9265	4.0938	2.6746	2.1041	1.0812	1.0791
H7	1.1065	2.0316	2.1738	2.6218	4.0709	4.9265		3.1224	2.3320	4.6721	4.8011	5.9783
H8	2.1847	2.6527	1.0826	2.1296	2.7578	4.0938	3.1224		3.0769	2.5490	4.6729	4.8159
H9	2.6340	3.8597	2.0984	1.0869	2.1687	2.6746	2.3320	3.0769		3.1097	2.4711	3.7512
H10	4.1723	5.0325	2.7158	2.1706	1.0835	2.1041	4.6721	2.5490	3.1097		3.0728	2.4488
H11	5.0152	6.2147	4.0528	2.7062	2.1159	1.0812	4.8011	4.6729	2.4711	3.0728		1.8439
H12	5.8785	6.9609	4.5936	3.4399	2.1191	1.0791	5.9783	4.8159	3.7512	2.4488	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.728	C1	C3	H8	117.407
O2	C1	C3	124.230	O2	C1	H7	120.973
C3	C1	H7	114.797	C3	C4	C5	124.625
C3	C4	H9	118.536	C4	C3	H8	121.865
C4	C5	C6	122.923	C4	C5	H10	117.242
C5	C4	H9	116.839	C5	C6	H11	121.160
C5	C6	H12	121.644	C6	C5	H10	119.835
H11	C6	H12	117.196

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)