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	hartrees
Energy at 0K	-268.648080
Energy at 298.15K	-268.653626
HF Energy	-267.677507
Nuclear repulsion energy	193.814069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3129	3.15
2	A'	3239	3059	1.78
3	A'	3226	3047	3.80
4	A'	3210	3032	2.24
5	A'	3189	3012	4.42
6	A'	2951	2787	85.25
7	A'	1764	1666	200.02
8	A'	1704	1610	19.56
9	A'	1646	1555	7.47
10	A'	1468	1386	3.41
11	A'	1430	1351	0.59
12	A'	1331	1257	2.13
13	A'	1322	1248	1.67
14	A'	1265	1195	3.76
15	A'	1201	1134	22.25
16	A'	1140	1077	82.90
17	A'	970	916	3.88
18	A'	596	563	11.81
19	A'	431	407	0.62
20	A'	379	358	3.66
21	A'	147	139	5.46
22	A"	1071	1011	36.78
23	A"	1034	977	2.77
24	A"	1009	953	5.99
25	A"	959	905	28.66
26	A"	884	835	4.65
27	A"	667	630	1.83
28	A"	287	271	5.74
29	A"	211	200	1.49
30	A"	96	91	2.62

Atom	x (Å)	y (Å)
C1	-1.090	-1.589
O2	-1.076	-2.806
C3	0.109	-0.745
C4	0.000	0.598
C5	1.120	1.516
C6	0.970	2.850
H7	-2.046	-1.025
H8	1.072	-1.245
H9	-0.996	1.039
H10	2.116	1.082
H11	-0.015	3.301
H12	1.821	3.517

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2172	1.4656	2.4437	3.8113	4.8936	1.1103	2.1890	2.6293	4.1725	5.0071	5.8780
O2	1.2172		2.3772	3.5704	4.8483	6.0149	2.0280	2.6557	3.8456	5.0306	6.1990	6.9558
C3	1.4656	2.3772		1.3478	2.4774	3.6970	2.1730	1.0851	2.0983	2.7144	4.0485	4.5939
C4	2.4437	3.5704	1.3478		1.4483	2.4518	2.6121	2.1319	1.0893	2.1703	2.7032	3.4409
C5	3.8113	4.8483	2.4774	1.4483		1.3421	4.0602	2.7613	2.1697	1.0859	2.1156	2.1205
C6	4.8936	6.0149	3.6970	2.4518	1.3421		4.9108	4.0958	2.6736	2.1063	1.0838	1.0819
H7	1.1103	2.0280	2.1730	2.6121	4.0602	4.9108		3.1259	2.3156	4.6651	4.7797	5.9663
H8	2.1890	2.6557	1.0851	2.1319	2.7613	4.0958	3.1259		3.0807	2.5502	4.6742	4.8206
H9	2.6293	3.8456	2.0983	1.0893	2.1697	2.6736	2.3156	3.0807		3.1122	2.4663	3.7530
H10	4.1725	5.0306	2.7144	2.1703	1.0859	2.1063	4.6651	2.5502	3.1122		3.0764	2.4528
H11	5.0071	6.1990	4.0485	2.7032	2.1156	1.0838	4.7797	4.6742	2.4663	3.0764		1.8495
H12	5.8780	6.9558	4.5939	3.4409	2.1205	1.0819	5.9663	4.8206	3.7530	2.4528	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.528	C1	C3	H8	117.449
O2	C1	C3	124.511	O2	C1	H7	121.154
C3	C1	H7	114.335	C3	C4	C5	124.713
C3	C4	H9	118.470	C4	C3	H8	122.024
C4	C5	C6	122.922	C4	C5	H10	117.110
C5	C4	H9	116.817	C5	C6	H11	121.029
C5	C6	H12	121.677	C6	C5	H10	119.967
H11	C6	H12	117.294

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)