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	hartrees
Energy at 0K	-268.548901
Energy at 298.15K	-268.554400
HF Energy	-267.672518
Nuclear repulsion energy	192.314775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3136	8.92
2	A'	3215	3076	4.31
3	A'	3198	3060	5.66
4	A'	3178	3040	7.42
5	A'	3171	3034	4.90
6	A'	2954	2826	94.60
7	A'	1854	1774	214.36
8	A'	1757	1681	4.95
9	A'	1687	1614	6.82
10	A'	1464	1400	2.60
11	A'	1429	1367	3.52
12	A'	1324	1266	2.33
13	A'	1322	1265	4.03
14	A'	1260	1206	1.31
15	A'	1194	1142	19.66
16	A'	1132	1083	64.61
17	A'	966	924	2.33
18	A'	601	575	12.41
19	A'	430	412	0.62
20	A'	382	365	4.03
21	A'	149	143	5.35
22	A"	1047	1002	34.61
23	A"	1028	984	13.53
24	A"	993	950	3.89
25	A"	946	905	29.34
26	A"	863	825	4.61
27	A"	648	620	2.07
28	A"	275	263	6.63
29	A"	198	190	1.53
30	A"	93	89	2.68

Atom	x (Å)	y (Å)
C1	-1.135	-1.594
O2	-1.121	-2.806
C3	0.086	-0.747
C4	0.000	0.603
C5	1.156	1.511
C6	1.040	2.856
H7	-2.099	-1.022
H8	1.051	-1.269
H9	-0.996	1.073
H10	2.151	1.046
H11	0.056	3.342
H12	1.921	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2118	1.4857	2.4728	3.8585	4.9525	1.1209	2.2100	2.6701	4.2156	5.0779	5.9452
O2	1.2118		2.3861	3.5883	4.8801	6.0595	2.0341	2.6604	3.8803	5.0543	6.2596	7.0063
C3	1.4857	2.3861		1.3530	2.4987	3.7269	2.2022	1.0972	2.1168	2.7356	4.0895	4.6321
C4	2.4728	3.5883	1.3530		1.4699	2.4809	2.6548	2.1471	1.1007	2.1967	2.7398	3.4808
C5	3.8585	4.8801	2.4987	1.4699		1.3501	4.1246	2.7818	2.1959	1.0982	2.1365	2.1368
C6	4.9525	6.0595	3.7269	2.4809	1.3501		4.9889	4.1248	2.7058	2.1236	1.0971	1.0951
H7	1.1209	2.0341	2.2022	2.6548	4.1246	4.9889		3.1598	2.3677	4.7272	4.8677	6.0550
H8	2.2100	2.6604	1.0972	2.1471	2.7818	4.1248	3.1598		3.1100	2.5637	4.7175	4.8537
H9	2.6701	3.8803	2.1168	1.1007	2.1959	2.7058	2.3677	3.1100		3.1471	2.5015	3.7981
H10	4.2156	5.0543	2.7356	2.1967	1.0982	2.1236	4.7272	2.5637	3.1471		3.1082	2.4705
H11	5.0779	6.2596	4.0895	2.7398	2.1365	1.0971	4.8677	4.7175	2.5015	3.1082		1.8715
H12	5.9452	7.0063	4.6321	3.4808	2.1368	1.0951	6.0550	4.8537	3.7981	2.4705	1.8715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.104	C1	C3	H8	116.851
O2	C1	C3	124.079	O2	C1	H7	121.330
C3	C1	H7	114.591	C3	C4	C5	124.490
C3	C4	H9	118.890	C4	C3	H8	122.045
C4	C5	C6	123.174	C4	C5	H10	116.859
C5	C4	H9	116.620	C5	C6	H11	121.284
C5	C6	H12	121.480	C6	C5	H10	119.966
H11	C6	H12	117.236

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)