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	hartrees
Energy at 0K	-268.765797
Energy at 298.15K	-268.771328
HF Energy	-267.744095
Nuclear repulsion energy	194.006564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3097	3.54
2	A'	3209	3027	1.79
3	A'	3194	3014	4.32
4	A'	3177	2997	3.05
5	A'	3159	2981	4.03
6	A'	2944	2777	76.98
7	A'	1737	1639	281.37
8	A'	1693	1597	18.65
9	A'	1635	1543	9.78
10	A'	1460	1377	3.71
11	A'	1413	1333	0.10
12	A'	1322	1247	1.63
13	A'	1316	1241	2.37
14	A'	1260	1189	3.11
15	A'	1198	1130	30.91
16	A'	1137	1073	84.40
17	A'	966	911	3.11
18	A'	599	565	12.25
19	A'	432	407	0.86
20	A'	383	361	3.78
21	A'	150	141	6.44
22	A"	1052	993	49.93
23	A"	1020	962	1.62
24	A"	990	934	9.56
25	A"	952	898	29.43
26	A"	873	823	6.18
27	A"	659	622	2.82
28	A"	285	269	7.39
29	A"	205	194	2.02
30	A"	93	88	3.01

Atom	x (Å)	y (Å)
C1	-1.095	-1.582
O2	-1.083	-2.799
C3	0.105	-0.745
C4	0.000	0.599
C5	1.125	1.509
C6	0.981	2.843
H7	-2.052	-1.024
H8	1.067	-1.245
H9	-0.995	1.040
H10	2.118	1.073
H11	-0.003	3.295
H12	1.836	3.503

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2172	1.4628	2.4400	3.8050	4.8873	1.1076	2.1878	2.6239	4.1674	4.9977	5.8691
O2	1.2172		2.3728	3.5661	4.8405	6.0074	2.0219	2.6527	3.8401	5.0234	6.1890	6.9453
C3	1.4628	2.3728		1.3478	2.4737	3.6931	2.1747	1.0842	2.0967	2.7121	4.0415	4.5872
C4	2.4400	3.5661	1.3478		1.4467	2.4491	2.6161	2.1303	1.0884	2.1703	2.6964	3.4361
C5	3.8050	4.8405	2.4737	1.4467		1.3418	4.0627	2.7545	2.1706	1.0849	2.1124	2.1174
C6	4.8873	6.0074	3.6931	2.4491	1.3418		4.9143	4.0889	2.6744	2.1041	1.0827	1.0806
H7	1.1076	2.0219	2.1747	2.6161	4.0627	4.9143		3.1265	2.3192	4.6672	4.7806	5.9676
H8	2.1878	2.6527	1.0842	2.1303	2.7545	4.0889	3.1265		3.0779	2.5448	4.6646	4.8101
H9	2.6239	3.8401	2.0967	1.0884	2.1706	2.6744	2.3192	3.0779		3.1129	2.4634	3.7524
H10	4.1674	5.0234	2.7121	2.1703	1.0849	2.1041	4.6672	2.5448	3.1129		3.0722	2.4468
H11	4.9977	6.1890	4.0415	2.6964	2.1124	1.0827	4.7806	4.6646	2.4634	3.0722		1.8508
H12	5.8691	6.9453	4.5872	3.4361	2.1174	1.0806	5.9676	4.8101	3.7524	2.4468	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.433	C1	C3	H8	117.628
O2	C1	C3	124.345	O2	C1	H7	120.783
C3	C1	H7	114.872	C3	C4	C5	124.514
C3	C4	H9	118.394	C4	C3	H8	121.939
C4	C5	C6	122.823	C4	C5	H10	117.309
C5	C4	H9	117.092	C5	C6	H11	120.846
C5	C6	H12	121.504	C6	C5	H10	119.868
H11	C6	H12	117.650

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)