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	hartrees
Energy at 0K	-268.680973
Energy at 298.15K	-268.686528
HF Energy	-267.679294
Nuclear repulsion energy	193.931107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3123	5.62
2	A'	3237	3066	2.49
3	A'	3220	3050	4.27
4	A'	3203	3034	3.94
5	A'	3192	3024	4.06
6	A'	2976	2819	73.30
7	A'	1858	1760	233.69
8	A'	1759	1666	10.10
9	A'	1693	1603	8.46
10	A'	1483	1405	2.98
11	A'	1450	1374	2.00
12	A'	1347	1275	2.73
13	A'	1341	1270	2.09
14	A'	1280	1212	1.25
15	A'	1209	1146	24.27
16	A'	1135	1076	72.51
17	A'	973	922	2.52
18	A'	604	572	12.46
19	A'	433	410	0.69
20	A'	384	364	4.07
21	A'	150	142	5.89
22	A"	1072	1016	32.03
23	A"	1050	995	7.97
24	A"	1022	968	5.95
25	A"	977	925	29.04
26	A"	892	845	4.89
27	A"	665	629	1.94
28	A"	281	266	6.31
29	A"	203	192	1.74
30	A"	94	89	3.32

Atom	x (Å)	y (Å)
C1	-1.115	-1.586
O2	-1.101	-2.791
C3	0.095	-0.741
C4	0.000	0.596
C5	1.139	1.508
C6	1.011	2.838
H7	-2.070	-1.025
H8	1.050	-1.254
H9	-0.988	1.053
H10	2.126	1.056
H11	0.035	3.311
H12	1.872	3.493

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2053	1.4750	2.4494	3.8274	4.9076	1.1080	2.1903	2.6416	4.1810	5.0296	5.8916
O2	1.2053		2.3729	3.5607	4.8473	6.0118	2.0147	2.6438	3.8454	5.0210	6.2065	6.9514
C3	1.4750	2.3729		1.3398	2.4796	3.6943	2.1833	1.0847	2.0950	2.7122	4.0523	4.5917
C4	2.4494	3.5607	1.3398		1.4595	2.4597	2.6289	2.1268	1.0884	2.1756	2.7156	3.4495
C5	3.8274	4.8473	2.4796	1.4595		1.3363	4.0883	2.7631	2.1749	1.0858	2.1143	2.1159
C6	4.9076	6.0118	3.6943	2.4597	1.3363		4.9408	4.0919	2.6794	2.1027	1.0842	1.0822
H7	1.1080	2.0147	2.1833	2.6289	4.0883	4.9408		3.1289	2.3428	4.6839	4.8197	5.9959
H8	2.1903	2.6438	1.0847	2.1268	2.7631	4.0919	3.1289		3.0780	2.5478	4.6762	4.8171
H9	2.6416	3.8454	2.0950	1.0884	2.1749	2.6794	2.3428	3.0780		3.1139	2.4787	3.7592
H10	4.1810	5.0210	2.7122	2.1756	1.0858	2.1027	4.6839	2.5478	3.1139		3.0756	2.4501
H11	5.0296	6.2065	4.0523	2.7156	2.1143	1.0842	4.8197	4.6762	2.4787	3.0756		1.8463
H12	5.8916	6.9514	4.5917	3.4495	2.1159	1.0822	5.9959	4.8171	3.7592	2.4501	1.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.888	C1	C3	H8	116.851
O2	C1	C3	124.275	O2	C1	H7	121.071
C3	C1	H7	114.654	C3	C4	C5	124.644
C3	C4	H9	118.899	C4	C3	H8	122.261
C4	C5	C6	123.169	C4	C5	H10	116.701
C5	C4	H9	116.457	C5	C6	H11	121.382
C5	C6	H12	121.705	C6	C5	H10	120.130
H11	C6	H12	116.913

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)