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	hartrees
Energy at 0K	-47.330898
Energy at 298.15K	-47.336380
HF Energy	-46.570308
Nuclear repulsion energy	100.473693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3125	16.38
2	A'	3227	3064	2.58
3	A'	3212	3049	7.84
4	A'	3187	3026	9.35
5	A'	3182	3021	8.86
6	A'	2986	2835	96.14
7	A'	1735	1648	274.28
8	A'	1710	1623	3.69
9	A'	1642	1559	1.57
10	A'	1464	1390	3.11
11	A'	1408	1337	0.23
12	A'	1326	1259	1.49
13	A'	1319	1252	1.50
14	A'	1268	1204	3.59
15	A'	1206	1145	29.13
16	A'	1152	1093	74.76
17	A'	956	908	4.93
18	A'	588	558	12.25
19	A'	427	405	0.76
20	A'	376	357	4.49
21	A'	149	141	6.08
22	A"	1063	1009	106.54
23	A"	1009	958	0.07
24	A"	1000	950	0.66
25	A"	886	842	3.07
26	A"	859	815	53.14
27	A"	657	624	4.32
28	A"	288	273	11.30
29	A"	216	205	1.02
30	A"	103	98	3.30

Atom	x (Å)	y (Å)
C1	-1.114	-1.607
O2	-1.106	-2.851
C3	0.111	-0.763
C4	0.000	0.611
C5	1.149	1.532
C6	0.993	2.899
H7	-2.079	-1.042
H8	1.084	-1.268
H9	-1.003	1.064
H10	2.154	1.093
H11	-0.004	3.354
H12	1.858	3.571

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2432	1.4875	2.4826	3.8699	4.9747	1.1183	2.2239	2.6733	4.2390	5.0838	5.9706
O2	1.2432		2.4164	3.6344	4.9289	6.1210	2.0531	2.7024	3.9155	5.1166	6.3016	7.0728
C3	1.4875	2.4164		1.3791	2.5191	3.7671	2.2075	1.0963	2.1395	2.7601	4.1187	4.6731
C4	2.4826	3.6344	1.3791		1.4723	2.4940	2.6563	2.1697	1.0998	2.2072	2.7425	3.4946
C5	3.8699	4.9289	2.5191	1.4723		1.3756	4.1286	2.8010	2.2018	1.0972	2.1557	2.1587
C6	4.9747	6.1210	3.7671	2.4940	1.3756		4.9972	4.1680	2.7116	2.1471	1.0962	1.0952
H7	1.1183	2.0531	2.2075	2.6563	4.1286	4.9972		3.1709	2.3649	4.7408	4.8612	6.0649
H8	2.2239	2.7024	1.0963	2.1697	2.8010	4.1680	3.1709		3.1290	2.5918	4.7482	4.9005
H9	2.6733	3.9155	2.1395	1.0998	2.2018	2.7116	2.3649	3.1290		3.1568	2.4985	3.8041
H10	4.2390	5.1166	2.7601	2.2072	1.0972	2.1471	4.7408	2.5918	3.1568		3.1257	2.4959
H11	5.0838	6.3016	4.1187	2.7425	2.1557	1.0962	4.8612	4.7482	2.4985	3.1257		1.8748
H12	5.9706	7.0728	4.6731	3.4946	2.1587	1.0952	6.0649	4.9005	3.8041	2.4959	1.8748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	119.957	C1	C3	H8	118.008
O2	C1	C3	124.237	O2	C1	H7	120.689
C3	C1	H7	115.073	C3	C4	C5	124.098
C3	C4	H9	118.896	C4	C3	H8	122.035
C4	C5	C6	122.233	C4	C5	H10	117.667
C5	C4	H9	117.007	C5	C6	H11	120.997
C5	C6	H12	121.364	C6	C5	H10	120.100
H11	C6	H12	117.639

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)