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	hartrees
Energy at 0K	-268.579003
Energy at 298.15K	-268.584417
HF Energy	-267.658168
Nuclear repulsion energy	192.812714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3303	3133
2	A'	3233	3066
3	A'	3216	3050
4	A'	3204	3039
5	A'	3183	3019
6	A'	2965	2812
7	A'	1769	1678
8	A'	1719	1630
9	A'	1662	1576
10	A'	1486	1410
11	A'	1440	1366
12	A'	1341	1272
13	A'	1335	1266
14	A'	1284	1218
15	A'	1211	1149
16	A'	1140	1082
17	A'	975	925
18	A'	600	569
19	A'	431	409
20	A'	381	362
21	A'	147	140
22	A"	1032	979
23	A"	1001	950
24	A"	974	923
25	A"	915	868
26	A"	830	787
27	A"	632	599
28	A"	267	254
29	A"	191	181
30	A"	89	85

Atom	x (Å)	y (Å)
C1	-1.125	-1.583
O2	-1.110	-2.809
C3	0.087	-0.746
C4	0.000	0.606
C5	1.147	1.507
C6	1.028	2.851
H7	-2.082	-1.023
H8	1.043	-1.261
H9	-0.986	1.069
H10	2.133	1.049
H11	0.056	3.332
H12	1.895	3.498

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2264	1.4726	2.4607	3.8349	4.9286	1.1084	2.1914	2.6553	4.1882	5.0543	5.9109
O2	1.2264		2.3851	3.5907	4.8703	6.0502	2.0330	2.6517	3.8799	5.0402	6.2505	6.9867
C3	1.4726	2.3851		1.3546	2.4897	3.7180	2.1864	1.0856	2.1084	2.7220	4.0779	4.6135
C4	2.4607	3.5907	1.3546		1.4587	2.4693	2.6434	2.1380	1.0895	2.1785	2.7266	3.4581
C5	3.8349	4.8703	2.4897	1.4587		1.3497	4.1021	2.7693	2.1778	1.0865	2.1266	2.1276
C6	4.9286	6.0502	3.7180	2.4693	1.3497		4.9678	4.1117	2.6891	2.1135	1.0844	1.0822
H7	1.1084	2.0330	2.1864	2.6434	4.1021	4.9678		3.1335	2.3618	4.6967	4.8514	6.0217
H8	2.1914	2.6517	1.0856	2.1380	2.7693	4.1117	3.1335		3.0892	2.5544	4.6973	4.8350
H9	2.6553	3.8799	2.1084	1.0895	2.1778	2.6891	2.3618	3.0892		3.1190	2.4912	3.7686
H10	4.1882	5.0402	2.7220	2.1785	1.0865	2.1135	4.6967	2.5544	3.1190		3.0860	2.4608
H11	5.0543	6.2505	4.0779	2.7266	2.1266	1.0844	4.8514	4.6973	2.4912	3.0860		1.8465
H12	5.9109	6.9867	4.6135	3.4581	2.1276	1.0822	6.0217	4.8350	3.7686	2.4608	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.943	C1	C3	H8	117.073
O2	C1	C3	123.929	O2	C1	H7	121.007
C3	C1	H7	115.064	C3	C4	C5	124.456
C3	C4	H9	118.840	C4	C3	H8	121.984
C4	C5	C6	123.056	C4	C5	H10	116.976
C5	C4	H9	116.704	C5	C6	H11	121.402
C5	C6	H12	121.678	C6	C5	H10	119.968
H11	C6	H12	116.920

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)