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	hartrees
Energy at 0K	-268.111629
Energy at 298.15K	-268.116966
HF Energy	-267.563492
Nuclear repulsion energy	189.272367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3138	24.01
2	A'	3178	3061	10.76
3	A'	3159	3042	11.71
4	A'	3140	3024	15.65
5	A'	3123	3008	12.89
6	A'	2976	2867	98.96
7	A'	1670	1608	29.47
8	A'	1625	1565	75.13
9	A'	1559	1501	33.56
10	A'	1472	1418	8.29
11	A'	1408	1357	3.93
12	A'	1339	1289	0.96
13	A'	1321	1273	0.77
14	A'	1285	1238	0.69
15	A'	1204	1160	20.56
16	A'	1114	1073	66.06
17	A'	962	926	4.65
18	A'	588	567	11.00
19	A'	426	410	0.88
20	A'	375	361	5.34
21	A'	148	142	6.53
22	A"	1008	971	92.09
23	A"	969	933	0.00
24	A"	954	918	2.76
25	A"	869	837	53.45
26	A"	812	782	2.71
27	A"	617	594	2.24
28	A"	267	257	11.68
29	A"	193	186	1.60
30	A"	93	90	4.09

Atom	x (Å)	y (Å)
C1	-1.160	-1.589
O2	-1.158	-2.864
C3	0.073	-0.754
C4	0.000	0.623
C5	1.178	1.520
C6	1.087	2.891
H7	-2.120	-1.025
H8	1.037	-1.277
H9	-0.991	1.102
H10	2.168	1.044
H11	0.117	3.400
H12	1.980	3.521

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2747	1.4897	2.4975	3.8905	5.0120	1.1126	2.2191	2.6961	4.2434	5.1495	5.9981
O2	1.2747		2.4424	3.6734	4.9673	6.1768	2.0750	2.7076	3.9690	5.1308	6.3917	7.1142
C3	1.4897	2.4424		1.3786	2.5285	3.7833	2.2097	1.0963	2.1396	2.7601	4.1539	4.6813
C4	2.4975	3.6734	1.3786		1.4813	2.5153	2.6849	2.1644	1.1012	2.2081	2.7795	3.5104
C5	3.8905	4.9673	2.5285	1.4813		1.3737	4.1661	2.8011	2.2097	1.0979	2.1585	2.1558
C6	5.0120	6.1768	3.7833	2.5153	1.3737		5.0616	4.1685	2.7424	2.1398	1.0954	1.0930
H7	1.1126	2.0750	2.2097	2.6849	4.1661	5.0616		3.1665	2.4078	4.7604	4.9581	6.1220
H8	2.2191	2.7076	1.0963	2.1644	2.8011	4.1685	3.1665		3.1263	2.5820	4.7666	4.8905
H9	2.6961	3.9690	2.1396	1.1012	2.2097	2.7424	2.4078	3.1263		3.1595	2.5512	3.8319
H10	4.2434	5.1308	2.7601	2.2081	1.0979	2.1398	4.7604	2.5820	3.1595		3.1232	2.4846
H11	5.1495	6.3917	4.1539	2.7795	2.1585	1.0954	4.9581	4.7666	2.5512	3.1232		1.8669
H12	5.9981	7.1142	4.6813	3.5104	2.1558	1.0930	6.1220	4.8905	3.8319	2.4846	1.8669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.037	C1	C3	H8	117.403
O2	C1	C3	123.959	O2	C1	H7	120.566
C3	C1	H7	115.475	C3	C4	C5	124.247
C3	C4	H9	118.847	C4	C3	H8	121.560
C4	C5	C6	123.488	C4	C5	H10	116.990
C5	C4	H9	116.906	C5	C6	H11	121.484
C5	C6	H12	121.421	C6	C5	H10	119.522
H11	C6	H12	117.095

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)