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	hartrees
Energy at 0K	-268.555624
Energy at 298.15K	-268.561054
HF Energy	-267.647099
Nuclear repulsion energy	192.729358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3250	3154
2	A'	3184	3091
3	A'	3168	3075
4	A'	3159	3066
5	A'	3138	3046
6	A'	2923	2837
7	A'	1770	1718
8	A'	1714	1664
9	A'	1657	1608
10	A'	1478	1435
11	A'	1434	1392
12	A'	1343	1303
13	A'	1333	1294
14	A'	1286	1248
15	A'	1213	1178
16	A'	1142	1108
17	A'	975	947
18	A'	603	586
19	A'	433	420
20	A'	385	373
21	A'	150	146
22	A"	1026	996
23	A"	1003	974
24	A"	972	943
25	A"	919	892
26	A"	842	817
27	A"	636	618
28	A"	271	263
29	A"	196	191
30	A"	93	90

Atom	x (Å)	y (Å)
C1	-1.126	-1.582
O2	-1.111	-2.807
C3	0.085	-0.745
C4	0.000	0.606
C5	1.148	1.505
C6	1.031	2.849
H7	-2.090	-1.023
H8	1.045	-1.266
H9	-0.990	1.074
H10	2.138	1.044
H11	0.056	3.338
H12	1.903	3.500

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2258	1.4716	2.4601	3.8336	4.9276	1.1144	2.1936	2.6590	4.1887	5.0593	5.9157
O2	1.2258		2.3835	3.5891	4.8677	6.0480	2.0355	2.6500	3.8831	5.0381	6.2548	6.9901
C3	1.4716	2.3835		1.3536	2.4886	3.7166	2.1929	1.0917	2.1130	2.7231	4.0831	4.6180
C4	2.4601	3.5891	1.3536		1.4580	2.4688	2.6500	2.1431	1.0952	2.1823	2.7327	3.4638
C5	3.8336	4.8677	2.4886	1.4580		1.3491	4.1080	2.7724	2.1807	1.0925	2.1333	2.1331
C6	4.9276	6.0480	3.7166	2.4688	1.3491		4.9734	4.1145	2.6897	2.1178	1.0906	1.0884
H7	1.1144	2.0355	2.1929	2.6500	4.1080	4.9734		3.1444	2.3682	4.7064	4.8604	6.0336
H8	2.1936	2.6500	1.0917	2.1431	2.7724	4.1145	3.1444		3.1005	2.5549	4.7083	4.8420
H9	2.6590	3.8831	2.1130	1.0952	2.1807	2.6897	2.3682	3.1005		3.1281	2.4938	3.7757
H10	4.1887	5.0381	2.7231	2.1823	1.0925	2.1178	4.7064	2.5549	3.1281		3.0980	2.4672
H11	5.0593	6.2548	4.0831	2.7327	2.1333	1.0906	4.8604	4.7083	2.4938	3.0980		1.8544
H12	5.9157	6.9901	4.6180	3.4638	2.1331	1.0884	6.0336	4.8420	3.7757	2.4672	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.036	C1	C3	H8	116.910
O2	C1	C3	123.909	O2	C1	H7	120.798
C3	C1	H7	115.293	C3	C4	C5	124.489
C3	C4	H9	118.906	C4	C3	H8	122.054
C4	C5	C6	123.116	C4	C5	H10	116.940
C5	C4	H9	116.605	C5	C6	H11	121.597
C5	C6	H12	121.752	C6	C5	H10	119.944
H11	C6	H12	116.652

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)