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	hartrees
Energy at 0K	-268.696882
Energy at 298.15K	-268.702380
HF Energy	-267.706545
Nuclear repulsion energy	193.611733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3279	10.40
2	A'	3219	3219	4.91
3	A'	3203	3203	6.38
4	A'	3185	3185	6.54
5	A'	3176	3176	5.90
6	A'	2974	2974	88.63
7	A'	1867	1867	250.24
8	A'	1757	1757	12.88
9	A'	1691	1691	11.39
10	A'	1484	1484	4.27
11	A'	1447	1447	2.77
12	A'	1351	1351	1.81
13	A'	1342	1342	2.71
14	A'	1290	1290	1.42
15	A'	1214	1214	20.38
16	A'	1141	1141	79.03
17	A'	980	980	3.43
18	A'	614	614	14.11
19	A'	438	438	0.65
20	A'	391	391	4.86
21	A'	152	152	6.01
22	A"	1042	1042	29.44
23	A"	1026	1026	37.37
24	A"	984	984	6.70
25	A"	926	926	42.81
26	A"	858	858	7.22
27	A"	643	643	3.18
28	A"	273	273	9.25
29	A"	193	193	1.49
30	A"	92	92	2.89

Atom	x (Å)	y (Å)
C1	-1.129	-1.583
O2	-1.113	-2.787
C3	0.085	-0.742
C4	0.000	0.600
C5	1.151	1.501
C6	1.034	2.837
H7	-2.090	-1.029
H8	1.039	-1.264
H9	-0.986	1.067
H10	2.137	1.042
H11	0.062	3.323
H12	1.904	3.483

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2039	1.4764	2.4575	3.8354	4.9208	1.1093	2.1913	2.6537	4.1907	5.0483	5.9048
O2	1.2039		2.3695	3.5649	4.8490	6.0196	2.0111	2.6365	3.8557	5.0228	6.2215	6.9582
C3	1.4764	2.3695		1.3448	2.4840	3.7030	2.1936	1.0873	2.1020	2.7200	4.0651	4.6006
C4	2.4575	3.5649	1.3448		1.4618	2.4644	2.6498	2.1334	1.0907	2.1826	2.7236	3.4553
C5	3.8354	4.8490	2.4840	1.4618		1.3408	4.1116	2.7672	2.1801	1.0881	2.1219	2.1203
C6	4.9208	6.0196	3.7030	2.4644	1.3408		4.9703	4.1006	2.6854	2.1068	1.0862	1.0840
H7	1.1093	2.0111	2.1936	2.6498	4.1116	4.9703		3.1377	2.3690	4.7076	4.8548	6.0260
H8	2.1913	2.6365	1.0873	2.1334	2.7672	4.1006	3.1377		3.0870	2.5543	4.6891	4.8250
H9	2.6537	3.8557	2.1020	1.0907	2.1801	2.6854	2.3690	3.0870		3.1231	2.4874	3.7669
H10	4.1907	5.0228	2.7200	2.1826	1.0881	2.1068	4.7076	2.5543	3.1231		3.0832	2.4519
H11	5.0483	6.2215	4.0651	2.7236	2.1219	1.0862	4.8548	4.6891	2.4874	3.0832		1.8489
H12	5.9048	6.9582	4.6006	3.4553	2.1203	1.0840	6.0260	4.8250	3.7669	2.4519	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.100	C1	C3	H8	116.642
O2	C1	C3	123.949	O2	C1	H7	120.723
C3	C1	H7	115.328	C3	C4	C5	124.470
C3	C4	H9	118.958	C4	C3	H8	122.257
C4	C5	C6	123.071	C4	C5	H10	116.977
C5	C4	H9	116.572	C5	C6	H11	121.569
C5	C6	H12	121.587	C6	C5	H10	119.951
H11	C6	H12	116.844

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)