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	hartrees
Energy at 0K	-268.662355
Energy at 298.15K	-268.667612
HF Energy	-267.739934
Nuclear repulsion energy	193.730445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3126	10.28
2	A'	3216	3070	5.18
3	A'	3199	3053	6.09
4	A'	3182	3037	8.11
5	A'	3171	3026	5.58
6	A'	2966	2831	82.97
7	A'	1801	1719	293.97
8	A'	1738	1659	8.72
9	A'	1674	1598	12.01
10	A'	1485	1417	2.59
11	A'	1452	1386	0.92
12	A'	1347	1285	1.65
13	A'	1340	1279	2.35
14	A'	1287	1228	0.61
15	A'	1210	1155	28.45
16	A'	1127	1076	80.36
17	A'	973	929	2.14
18	A'	610	582	12.06
19	A'	433	414	0.87
20	A'	390	372	4.33
21	A'	152	145	6.14
22	A"	1014	968	38.00
23	A"	993	947	26.40
24	A"	952	909	2.37
25	A"	846	807	38.27
26	A"	772	737	3.34
27	A"	589	562	2.44
28	A"	252	241	7.77
29	A"	132	126	1.89
30	A"	75	72	2.98

Atom	x (Å)	y (Å)
C1	-1.121	-1.580
O2	-1.109	-2.791
C3	0.090	-0.740
C4	0.000	0.599
C5	1.146	1.503
C6	1.023	2.836
H7	-2.078	-1.024
H8	1.044	-1.255
H9	-0.985	1.061
H10	2.132	1.048
H11	0.049	3.312
H12	1.888	3.485

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2114	1.4740	2.4509	3.8274	4.9088	1.1065	2.1898	2.6451	4.1820	5.0305	5.8915
O2	1.2114		2.3759	3.5672	4.8507	6.0172	2.0156	2.6449	3.8548	5.0240	6.2126	6.9549
C3	1.4740	2.3759		1.3421	2.4795	3.6954	2.1864	1.0846	2.0977	2.7140	4.0525	4.5915
C4	2.4509	3.5672	1.3421		1.4598	2.4593	2.6370	2.1280	1.0883	2.1783	2.7137	3.4484
C5	3.8274	4.8507	2.4795	1.4598		1.3382	4.0969	2.7602	2.1767	1.0855	2.1158	2.1158
C6	4.9088	6.0172	3.6954	2.4593	1.3382		4.9511	4.0909	2.6794	2.1039	1.0840	1.0818
H7	1.1065	2.0156	2.1864	2.6370	4.0969	4.9511		3.1309	2.3547	4.6921	4.8301	6.0051
H8	2.1898	2.6449	1.0846	2.1280	2.7602	4.0909	3.1309		3.0797	2.5469	4.6746	4.8144
H9	2.6451	3.8548	2.0977	1.0883	2.1767	2.6794	2.3547	3.0797		3.1168	2.4771	3.7587
H10	4.1820	5.0240	2.7140	2.1783	1.0855	2.1039	4.6921	2.5469	3.1168		3.0765	2.4490
H11	5.0305	6.2126	4.0525	2.7137	2.1158	1.0840	4.8301	4.6746	2.4771	3.0765		1.8471
H12	5.8915	6.9549	4.5915	3.4484	2.1158	1.0818	6.0051	4.8144	3.7587	2.4490	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.918	C1	C3	H8	116.893
O2	C1	C3	124.152	O2	C1	H7	120.757
C3	C1	H7	115.092	C3	C4	C5	124.436
C3	C4	H9	118.970	C4	C3	H8	122.189
C4	C5	C6	122.967	C4	C5	H10	116.933
C5	C4	H9	116.594	C5	C6	H11	121.384
C5	C6	H12	121.565	C6	C5	H10	120.100
H11	C6	H12	117.051

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD/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: CCSD/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)