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	hartrees
Energy at 0K	-268.486134
Energy at 298.15K	-268.491607
HF Energy	-267.649066
Nuclear repulsion energy	193.213613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3101	11.35
2	A'	3217	3045	4.13
3	A'	3196	3025	4.51
4	A'	3186	3015	9.24
5	A'	3167	2997	6.99
6	A'	2973	2814	84.91
7	A'	1852	1753	205.24
8	A'	1772	1677	4.47
9	A'	1703	1612	5.42
10	A'	1494	1414	2.42
11	A'	1455	1377	2.23
12	A'	1360	1287	2.83
13	A'	1352	1280	2.32
14	A'	1299	1230	1.02
15	A'	1225	1160	21.56
16	A'	1152	1090	69.27
17	A'	984	931	2.66
18	A'	612	579	12.87
19	A'	438	414	0.81
20	A'	390	369	4.71
21	A'	153	145	6.12
22	A"	1044	988	40.13
23	A"	1024	970	14.11
24	A"	993	940	4.78
25	A"	944	894	36.58
26	A"	860	814	5.45
27	A"	646	611	2.20
28	A"	270	256	7.49
29	A"	191	181	1.89
30	A"	90	85	3.63

Atom	x (Å)	y (Å)
C1	-1.132	-1.579
O2	-1.116	-2.796
C3	0.082	-0.741
C4	0.000	0.602
C5	1.152	1.501
C6	1.039	2.838
H7	-2.095	-1.025
H8	1.038	-1.264
H9	-0.986	1.073
H10	2.139	1.038
H11	0.068	3.330
H12	1.912	3.486

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2170	1.4750	2.4567	3.8345	4.9216	1.1110	2.1922	2.6559	4.1890	5.0530	5.9088
O2	1.2170		2.3783	3.5757	4.8586	6.0317	2.0238	2.6423	3.8709	5.0289	6.2386	6.9729
C3	1.4750	2.3783		1.3449	2.4844	3.7047	2.1952	1.0895	2.1051	2.7197	4.0705	4.6057
C4	2.4567	3.5757	1.3449		1.4618	2.4661	2.6520	2.1347	1.0933	2.1834	2.7289	3.4603
C5	3.8345	4.8586	2.4844	1.4618		1.3415	4.1138	2.7676	2.1810	1.0907	2.1257	2.1249
C6	4.9216	6.0317	3.7047	2.4661	1.3415		4.9742	4.1019	2.6867	2.1098	1.0888	1.0868
H7	1.1110	2.0238	2.1952	2.6520	4.1138	4.9742		3.1415	2.3726	4.7098	4.8618	6.0330
H8	2.1922	2.6423	1.0895	2.1347	2.7676	4.1019	3.1415		3.0917	2.5519	4.6949	4.8295
H9	2.6559	3.8709	2.1051	1.0933	2.1810	2.6867	2.3726	3.0917		3.1261	2.4907	3.7711
H10	4.1890	5.0289	2.7197	2.1834	1.0907	2.1098	4.7098	2.5519	3.1261		3.0894	2.4585
H11	5.0530	6.2386	4.0705	2.7289	2.1257	1.0888	4.8618	4.6949	2.4907	3.0894		1.8507
H12	5.9088	6.9729	4.6057	3.4603	2.1249	1.0868	6.0330	4.8295	3.7711	2.4585	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.130	C1	C3	H8	116.682
O2	C1	C3	123.848	O2	C1	H7	120.693
C3	C1	H7	115.459	C3	C4	C5	124.495
C3	C4	H9	119.037	C4	C3	H8	122.188
C4	C5	C6	123.162	C4	C5	H10	116.865
C5	C4	H9	116.468	C5	C6	H11	121.669
C5	C6	H12	121.760	C6	C5	H10	119.973
H11	C6	H12	116.572

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)