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	hartrees
Energy at 0K	-268.535033
Energy at 298.15K	-268.540524
HF Energy	-267.660328
Nuclear repulsion energy	193.470848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3121	12.27
2	A'	3265	3061	4.77
3	A'	3244	3042	6.31
4	A'	3231	3029	9.09
5	A'	3215	3015	7.37
6	A'	3014	2826	88.24
7	A'	1856	1740	205.67
8	A'	1780	1669	3.80
9	A'	1712	1605	4.95
10	A'	1506	1412	1.80
11	A'	1465	1373	2.17
12	A'	1362	1277	3.01
13	A'	1358	1273	2.20
14	A'	1300	1219	0.76
15	A'	1226	1150	23.89
16	A'	1152	1080	66.75
17	A'	987	925	2.00
18	A'	611	573	12.61
19	A'	437	410	0.78
20	A'	389	365	4.42
21	A'	152	142	6.12
22	A"	1055	989	39.80
23	A"	1028	964	8.34
24	A"	1000	938	4.42
25	A"	950	890	32.54
26	A"	856	803	4.26
27	A"	646	606	1.84
28	A"	270	253	6.87
29	A"	189	177	1.84
30	A"	90	84	3.62

Atom	x (Å)	y (Å)
C1	-1.128	-1.579
O2	-1.112	-2.796
C3	0.084	-0.741
C4	0.000	0.601
C5	1.150	1.503
C6	1.033	2.838
H7	-2.084	-1.024
H8	1.037	-1.257
H9	-0.982	1.066
H10	2.132	1.044
H11	0.064	3.321
H12	1.899	3.483

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2164	1.4745	2.4549	3.8323	4.9177	1.1050	2.1887	2.6496	4.1849	5.0429	5.8989
O2	1.2164		2.3781	3.5741	4.8570	6.0282	2.0203	2.6429	3.8640	5.0270	6.2283	6.9639
C3	1.4745	2.3781		1.3442	2.4832	3.7022	2.1867	1.0832	2.0983	2.7164	4.0612	4.5973
C4	2.4549	3.5741	1.3442		1.4610	2.4640	2.6426	2.1277	1.0870	2.1778	2.7204	3.4519
C5	3.8323	4.8570	2.4832	1.4610		1.3405	4.1035	2.7620	2.1762	1.0844	2.1175	2.1179
C6	4.9177	6.0282	3.7022	2.4640	1.3405		4.9629	4.0951	2.6834	2.1039	1.0825	1.0804
H7	1.1050	2.0203	2.1867	2.6426	4.1035	4.9629		3.1290	2.3628	4.6960	4.8466	6.0152
H8	2.1887	2.6429	1.0832	2.1277	2.7620	4.0951	3.1290		3.0781	2.5488	4.6799	4.8183
H9	2.6496	3.8640	2.0983	1.0870	2.1762	2.6834	2.3628	3.0781		3.1148	2.4853	3.7613
H10	4.1849	5.0270	2.7164	2.1778	1.0844	2.1039	4.6960	2.5488	3.1148		3.0757	2.4503
H11	5.0429	6.2283	4.0612	2.7204	2.1175	1.0825	4.8466	4.6799	2.4853	3.0757		1.8426
H12	5.8989	6.9639	4.5973	3.4519	2.1179	1.0804	6.0152	4.8183	3.7613	2.4503	1.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.064	C1	C3	H8	116.854
O2	C1	C3	123.915	O2	C1	H7	120.910
C3	C1	H7	115.175	C3	C4	C5	124.503
C3	C4	H9	118.947	C4	C3	H8	122.082
C4	C5	C6	123.116	C4	C5	H10	116.884
C5	C4	H9	116.550	C5	C6	H11	121.467
C5	C6	H12	121.687	C6	C5	H10	120.001
H11	C6	H12	116.846

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)