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	hartrees
Energy at 0K	-268.509342
Energy at 298.15K	-268.514843
HF Energy	-267.670919
Nuclear repulsion energy	192.278586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3144	5.77
2	A'	3223	3070	3.42
3	A'	3210	3057	5.25
4	A'	3190	3039	3.95
5	A'	3175	3024	6.37
6	A'	2932	2793	112.24
7	A'	1764	1680	194.26
8	A'	1710	1628	10.70
9	A'	1646	1568	5.80
10	A'	1453	1384	3.02
11	A'	1412	1345	1.35
12	A'	1313	1250	1.96
13	A'	1308	1246	4.04
14	A'	1250	1191	4.41
15	A'	1187	1131	16.38
16	A'	1139	1085	78.18
17	A'	964	918	3.56
18	A'	595	567	11.87
19	A'	429	409	0.59
20	A'	378	360	3.69
21	A'	147	140	5.02
22	A"	1049	999	43.15
23	A"	1018	970	5.87
24	A"	986	939	4.32
25	A"	932	888	29.72
26	A"	857	816	4.29
27	A"	651	620	1.98
28	A"	282	269	6.11
29	A"	206	197	1.26
30	A"	95	90	2.06

Atom	x (Å)	y (Å)
C1	-1.110	-1.597
O2	-1.097	-2.820
C3	0.100	-0.751
C4	0.000	0.605
C5	1.138	1.518
C6	1.000	2.866
H7	-2.074	-1.021
H8	1.071	-1.260
H9	-1.003	1.058
H10	2.140	1.072
H11	0.008	3.331
H12	1.871	3.528

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2232	1.4763	2.4662	3.8417	4.9372	1.1222	2.2076	2.6568	4.2059	5.0538	5.9292
O2	1.2232		2.3904	3.5968	4.8804	6.0611	2.0465	2.6719	3.8789	5.0629	6.2501	7.0080
C3	1.4763	2.3904		1.3600	2.4956	3.7280	2.1900	1.0967	2.1185	2.7365	4.0836	4.6314
C4	2.4662	3.5968	1.3600		1.4589	2.4726	2.6353	2.1507	1.1005	2.1905	2.7263	3.4706
C5	3.8417	4.8804	2.4956	1.4589		1.3549	4.0941	2.7789	2.1898	1.0973	2.1360	2.1393
C6	4.9372	6.0611	3.7280	2.4726	1.3549		4.9562	4.1266	2.6992	2.1255	1.0958	1.0937
H7	1.1222	2.0465	2.1900	2.6353	4.0941	4.9562		3.1540	2.3384	4.7052	4.8250	6.0215
H8	2.2076	2.6719	1.0967	2.1507	2.7789	4.1266	3.1540		3.1103	2.5652	4.7126	4.8540
H9	2.6568	3.8789	2.1185	1.1005	2.1898	2.6992	2.3384	3.1103		3.1433	2.4886	3.7901
H10	4.2059	5.0629	2.7365	2.1905	1.0973	2.1255	4.7052	2.5652	3.1433		3.1063	2.4704
H11	5.0538	6.2501	4.0836	2.7263	2.1360	1.0958	4.8250	4.7126	2.4886	3.1063		1.8734
H12	5.9292	7.0080	4.6314	3.4706	2.1393	1.0937	6.0215	4.8540	3.7901	2.4704	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.751	C1	C3	H8	117.419
O2	C1	C3	124.359	O2	C1	H7	121.458
C3	C1	H7	114.183	C3	C4	C5	124.553
C3	C4	H9	118.486	C4	C3	H8	121.830
C4	C5	C6	122.946	C4	C5	H10	117.252
C5	C4	H9	116.961	C5	C6	H11	120.928
C5	C6	H12	121.409	C6	C5	H10	119.803
H11	C6	H12	117.663

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)