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	hartrees
Energy at 0K	-268.652390
Energy at 298.15K	-268.657659
HF Energy	-267.740448
Nuclear repulsion energy	193.943444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3112	10.31
2	A'	3224	3056	4.99
3	A'	3205	3038	6.15
4	A'	3189	3023	7.71
5	A'	3178	3013	5.51
6	A'	2978	2824	80.11
7	A'	1834	1739	252.24
8	A'	1753	1662	5.11
9	A'	1688	1600	9.35
10	A'	1490	1413	2.58
11	A'	1458	1383	1.45
12	A'	1351	1280	1.76
13	A'	1345	1275	2.27
14	A'	1290	1223	0.64
15	A'	1214	1151	24.42
16	A'	1132	1073	73.25
17	A'	976	925	1.83
18	A'	613	581	11.89
19	A'	435	413	0.90
20	A'	391	371	4.39
21	A'	152	145	6.24
22	A"	1019	966	37.06
23	A"	998	946	27.52
24	A"	957	907	2.94
25	A"	845	801	40.05
26	A"	776	736	2.51
27	A"	591	560	2.39
28	A"	252	238	7.93
29	A"	132	125	2.03
30	A"	75	71	3.02

Atom	x (Å)	y (Å)
C1	-1.125	-1.578
O2	-1.112	-2.785
C3	0.087	-0.739
C4	0.000	0.598
C5	1.148	1.500
C6	1.029	2.830
H7	-2.081	-1.023
H8	1.040	-1.255
H9	-0.984	1.063
H10	2.132	1.042
H11	0.058	3.310
H12	1.897	3.476

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2076	1.4742	2.4497	3.8259	4.9065	1.1058	2.1891	2.6444	4.1796	5.0294	5.8884
O2	1.2076		2.3721	3.5617	4.8444	6.0102	2.0118	2.6406	3.8503	5.0168	6.2071	6.9469
C3	1.4742	2.3721		1.3397	2.4769	3.6913	2.1867	1.0843	2.0955	2.7112	4.0492	4.5868
C4	2.4497	3.5617	1.3397		1.4596	2.4580	2.6379	2.1255	1.0879	2.1775	2.7128	3.4467
C5	3.8259	4.8444	2.4769	1.4596		1.3361	4.0975	2.7570	2.1761	1.0852	2.1138	2.1136
C6	4.9065	6.0102	3.6913	2.4580	1.3361		4.9518	4.0858	2.6790	2.1014	1.0836	1.0814
H7	1.1058	2.0118	2.1867	2.6379	4.0975	4.9518		3.1301	2.3564	4.6916	4.8322	6.0051
H8	2.1891	2.6406	1.0843	2.1255	2.7570	4.0858	3.1301		3.0773	2.5431	4.6703	4.8084
H9	2.6444	3.8503	2.0955	1.0879	2.1761	2.6790	2.3564	3.0773		3.1157	2.4773	3.7578
H10	4.1796	5.0168	2.7112	2.1775	1.0852	2.1014	4.6916	2.5431	3.1157		3.0741	2.4460
H11	5.0294	6.2071	4.0492	2.7128	2.1138	1.0836	4.8322	4.6703	2.4773	3.0741		1.8463
H12	5.8884	6.9469	4.5868	3.4467	2.1136	1.0814	6.0051	4.8084	3.7578	2.4460	1.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.981	C1	C3	H8	116.835
O2	C1	C3	124.083	O2	C1	H7	120.765
C3	C1	H7	115.151	C3	C4	C5	124.414
C3	C4	H9	118.996	C4	C3	H8	122.185
C4	C5	C6	123.035	C4	C5	H10	116.900
C5	C4	H9	116.590	C5	C6	H11	121.398
C5	C6	H12	121.567	C6	C5	H10	120.064
H11	C6	H12	117.035

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)