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	hartrees
Energy at 0K	-268.563922
Energy at 298.15K	-268.569323
HF Energy	-267.669408
Nuclear repulsion energy	192.956721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3131	11.11
2	A'	3249	3072	4.63
3	A'	3231	3055	6.36
4	A'	3215	3039	8.72
5	A'	3201	3026	6.74
6	A'	3002	2838	80.48
7	A'	1776	1679	371.38
8	A'	1746	1651	1.98
9	A'	1679	1587	7.55
10	A'	1493	1412	2.26
11	A'	1443	1364	0.18
12	A'	1353	1279	1.40
13	A'	1345	1272	2.19
14	A'	1295	1224	0.40
15	A'	1221	1154	34.52
16	A'	1143	1081	80.91
17	A'	981	927	2.69
18	A'	605	572	12.50
19	A'	434	410	0.97
20	A'	387	366	4.53
21	A'	152	143	6.81
22	A"	1035	978	57.63
23	A"	1012	956	11.25
24	A"	980	927	3.19
25	A"	933	882	38.43
26	A"	840	794	7.37
27	A"	632	598	3.02
28	A"	262	247	9.40
29	A"	167	158	1.97
30	A"	83	78	3.52

Atom	x (Å)	y (Å)
C1	-1.124	-1.581
O2	-1.111	-2.807
C3	0.088	-0.744
C4	0.000	0.603
C5	1.149	1.508
C6	1.026	2.848
H7	-2.083	-1.031
H8	1.043	-1.260
H9	-0.985	1.066
H10	2.134	1.054
H11	0.054	3.327
H12	1.892	3.496

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2253	1.4734	2.4568	3.8352	4.9239	1.1053	2.1904	2.6508	4.1904	5.0477	5.9054
O2	1.2253		2.3857	3.5863	4.8704	6.0453	2.0241	2.6516	3.8744	5.0431	6.2432	6.9813
C3	1.4734	2.3857		1.3505	2.4893	3.7130	2.1899	1.0843	2.1044	2.7235	4.0715	4.6077
C4	2.4568	3.5863	1.3505		1.4621	2.4684	2.6471	2.1347	1.0881	2.1812	2.7243	3.4564
C5	3.8352	4.8704	2.4893	1.4621		1.3461	4.1093	2.7696	2.1788	1.0853	2.1233	2.1223
C6	4.9239	6.0453	3.7130	2.4684	1.3461		4.9710	4.1081	2.6871	2.1095	1.0836	1.0815
H7	1.1053	2.0241	2.1899	2.6471	4.1093	4.9710		3.1335	2.3666	4.7039	4.8533	6.0240
H8	2.1904	2.6516	1.0843	2.1347	2.7696	4.1081	3.1335		3.0851	2.5579	4.6921	4.8306
H9	2.6508	3.8744	2.1044	1.0881	2.1788	2.6871	2.3666	3.0851		3.1191	2.4883	3.7658
H10	4.1904	5.0431	2.7235	2.1812	1.0853	2.1095	4.7039	2.5579	3.1191		3.0818	2.4541
H11	5.0477	6.2432	4.0715	2.7243	2.1233	1.0836	4.8533	4.6921	2.4883	3.0818		1.8462
H12	5.9054	6.9813	4.6077	3.4564	2.1223	1.0815	6.0240	4.8306	3.7658	2.4541	1.8462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.858	C1	C3	H8	117.010
O2	C1	C3	124.007	O2	C1	H7	120.478
C3	C1	H7	115.515	C3	C4	C5	124.465
C3	C4	H9	118.917	C4	C3	H8	122.132
C4	C5	C6	122.985	C4	C5	H10	117.029
C5	C4	H9	116.618	C5	C6	H11	121.450
C5	C6	H12	121.528	C6	C5	H10	119.986
H11	C6	H12	117.022

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)