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	hartrees
Energy at 0K	-47.404235
Energy at 298.15K	-47.409588
HF Energy	-46.590892
Nuclear repulsion energy	101.249147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3127	10.89
2	A'	3208	3056	5.06
3	A'	3194	3043	7.69
4	A'	3175	3025	6.87
5	A'	3162	3013	7.81
6	A'	2964	2824	97.37
7	A'	1701	1621	257.54
8	A'	1683	1603	3.59
9	A'	1622	1546	3.12
10	A'	1464	1395	3.22
11	A'	1411	1344	0.14
12	A'	1324	1262	1.14
13	A'	1316	1254	1.81
14	A'	1267	1207	2.09
15	A'	1199	1142	28.10
16	A'	1131	1078	84.76
17	A'	966	921	3.88
18	A'	595	567	11.85
19	A'	427	407	0.88
20	A'	381	363	4.35
21	A'	148	141	6.07
22	A"	1014	966	70.04
23	A"	984	938	5.52
24	A"	957	912	4.28
25	A"	852	812	52.40
26	A"	807	769	1.12
27	A"	620	590	2.34
28	A"	268	255	8.71
29	A"	184	175	1.17
30	A"	91	87	3.10

Atom	x (Å)	y (Å)
C1	-1.133	-1.582
O2	-1.121	-2.819
C3	0.089	-0.748
C4	0.000	0.611
C5	1.157	1.507
C6	1.036	2.858
H7	-2.094	-1.024
H8	1.047	-1.266
H9	-0.989	1.077
H10	2.147	1.050
H11	0.059	3.337
H12	1.909	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2375	1.4790	2.4679	3.8452	4.9411	1.1113	2.2029	2.6622	4.2052	5.0613	5.9261
O2	1.2375		2.3988	3.6086	4.8896	6.0732	2.0418	2.6674	3.8980	5.0649	6.2685	7.0118
C3	1.4790	2.3988		1.3616	2.4954	3.7282	2.2001	1.0897	2.1191	2.7330	4.0853	4.6252
C4	2.4679	3.6086	1.3616		1.4637	2.4744	2.6565	2.1493	1.0933	2.1915	2.7271	3.4663
C5	3.8452	4.8896	2.4954	1.4637		1.3562	4.1202	2.7754	2.1890	1.0904	2.1344	2.1337
C6	4.9411	6.0732	3.7282	2.4744	1.3562		4.9865	4.1240	2.6970	2.1221	1.0883	1.0861
H7	1.1113	2.0418	2.2001	2.6565	4.1202	4.9865		3.1506	2.3734	4.7210	4.8636	6.0437
H8	2.2029	2.6674	1.0897	2.1493	2.7754	4.1240	3.1506		3.1041	2.5639	4.7083	4.8474
H9	2.6622	3.8980	2.1191	1.0933	2.1890	2.6970	2.3734	3.1041		3.1363	2.4917	3.7804
H10	4.2052	5.0649	2.7330	2.1915	1.0904	2.1221	4.7210	2.5639	3.1363		3.0971	2.4656
H11	5.0613	6.2685	4.0853	2.7271	2.1344	1.0883	4.8636	4.7083	2.4917	3.0971		1.8576
H12	5.9261	7.0118	4.6252	3.4663	2.1337	1.0861	6.0437	4.8474	3.7804	2.4656	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.584	C1	C3	H8	117.291
O2	C1	C3	123.784	O2	C1	H7	120.664
C3	C1	H7	115.552	C3	C4	C5	124.030
C3	C4	H9	118.951	C4	C3	H8	122.125
C4	C5	C6	122.635	C4	C5	H10	117.448
C5	C4	H9	117.019	C5	C6	H11	121.259
C5	C6	H12	121.377	C6	C5	H10	119.917
H11	C6	H12	117.364

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)