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	hartrees
Energy at 0K	-268.335947
Energy at 298.15K	-268.341612
HF Energy	-267.651247
Nuclear repulsion energy	194.563985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3119	9.99
2	A'	3319	3066	3.79
3	A'	3300	3048	5.15
4	A'	3286	3035	8.20
5	A'	3271	3021	6.09
6	A'	3081	2846	87.59
7	A'	1924	1778	369.55
8	A'	1843	1702	24.47
9	A'	1772	1637	14.86
10	A'	1543	1425	3.51
11	A'	1502	1388	2.35
12	A'	1404	1297	2.91
13	A'	1398	1292	2.76
14	A'	1340	1237	1.34
15	A'	1262	1166	34.37
16	A'	1185	1095	89.97
17	A'	1014	936	3.97
18	A'	630	582	16.60
19	A'	451	417	0.76
20	A'	403	373	5.32
21	A'	158	146	7.01
22	A"	1104	1020	37.02
23	A"	1083	1001	18.36
24	A"	1052	972	13.06
25	A"	1025	946	34.68
26	A"	919	849	8.32
27	A"	682	630	2.54
28	A"	286	264	8.60
29	A"	202	186	1.87
30	A"	96	88	4.20

Atom	x (Å)	y (Å)
C1	-1.120	-1.573
O2	-1.105	-2.778
C3	0.086	-0.737
C4	0.000	0.595
C5	1.143	1.498
C6	1.023	2.822
H7	-2.075	-1.023
H8	1.036	-1.253
H9	-0.980	1.059
H10	2.125	1.043
H11	0.056	3.304
H12	1.885	3.470

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2053	1.4679	2.4400	3.8150	4.8892	1.1018	2.1797	2.6355	4.1685	5.0168	5.8702
O2	1.2053		2.3638	3.5494	4.8313	5.9905	2.0054	2.6288	3.8390	5.0037	6.1920	6.9265
C3	1.4679	2.3638		1.3340	2.4720	3.6793	2.1799	1.0810	2.0881	2.7064	4.0406	4.5746
C4	2.4400	3.5494	1.3340		1.4571	2.4505	2.6310	2.1180	1.0846	2.1719	2.7099	3.4378
C5	3.8150	4.8313	2.4720	1.4571		1.3290	4.0881	2.7529	2.1685	1.0820	2.1081	2.1064
C6	4.8892	5.9905	3.6793	2.4505	1.3290		4.9372	4.0744	2.6683	2.0923	1.0807	1.0787
H7	1.1018	2.0054	2.1799	2.6310	4.0881	4.9372		3.1192	2.3520	4.6807	4.8231	5.9887
H8	2.1797	2.6288	1.0810	2.1180	2.7529	4.0744	3.1192		3.0672	2.5412	4.6610	4.7980
H9	2.6355	3.8390	2.0881	1.0846	2.1685	2.6683	2.3520	3.0672		3.1054	2.4727	3.7447
H10	4.1685	5.0037	2.7064	2.1719	1.0820	2.0923	4.6807	2.5412	3.1054		3.0648	2.4380
H11	5.0168	6.1920	4.0406	2.7099	2.1081	1.0807	4.8231	4.6610	2.4727	3.0648		1.8370
H12	5.8702	6.9265	4.5746	3.4378	2.1064	1.0787	5.9887	4.7980	3.7447	2.4380	1.8370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.040	C1	C3	H8	116.729
O2	C1	C3	124.024	O2	C1	H7	120.663
C3	C1	H7	115.313	C3	C4	C5	124.613
C3	C4	H9	119.034	C4	C3	H8	122.231
C4	C5	C6	123.112	C4	C5	H10	116.829
C5	C4	H9	116.353	C5	C6	H11	121.713
C5	C6	H12	121.710	C6	C5	H10	120.058
H11	C6	H12	116.577

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)