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	hartrees
Energy at 0K	-268.605866
Energy at 298.15K	-268.611298
HF Energy	-267.670343
Nuclear repulsion energy	191.783973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3259	3139
2	A'	3190	3073
3	A'	3175	3058
4	A'	3157	3040
5	A'	3145	3029
6	A'	2908	2801
7	A'	1768	1703
8	A'	1699	1637
9	A'	1639	1579
10	A'	1446	1393
11	A'	1406	1354
12	A'	1304	1256
13	A'	1301	1253
14	A'	1245	1199
15	A'	1180	1137
16	A'	1122	1081
17	A'	955	920
18	A'	591	569
19	A'	425	409
20	A'	375	361
21	A'	144	139
22	A"	1028	990
23	A"	1005	968
24	A"	970	934
25	A"	916	882
26	A"	841	810
27	A"	636	613
28	A"	274	263
29	A"	200	192
30	A"	93	90

Atom	x (Å)	y (Å)
C1	-1.128	-1.598
O2	-1.116	-2.819
C3	0.090	-0.752
C4	0.000	0.607
C5	1.151	1.515
C6	1.029	2.868
H7	-2.092	-1.021
H8	1.059	-1.270
H9	-0.999	1.072
H10	2.150	1.055
H11	0.043	3.351
H12	1.909	3.522

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2217	1.4827	2.4764	3.8579	4.9593	1.1237	2.2113	2.6730	4.2160	5.0846	5.9523
O2	1.2217		2.3931	3.6034	4.8914	6.0783	2.0462	2.6701	3.8933	5.0663	6.2775	7.0255
C3	1.4827	2.3931		1.3622	2.5033	3.7400	2.1992	1.0986	2.1249	2.7395	4.1029	4.6448
C4	2.4764	3.6034	1.3622		1.4663	2.4842	2.6514	2.1553	1.1022	2.1956	2.7437	3.4842
C5	3.8579	4.8914	2.5033	1.4663		1.3584	4.1177	2.7867	2.1956	1.0994	2.1441	2.1449
C6	4.9593	6.0783	3.7400	2.4842	1.3584		4.9872	4.1382	2.7091	2.1317	1.0982	1.0961
H7	1.1237	2.0462	2.1992	2.6514	4.1177	4.9872		3.1613	2.3618	4.7226	4.8653	6.0540
H8	2.2113	2.6701	1.0986	2.1553	2.7867	4.1382	3.1613		3.1182	2.5676	4.7310	4.8666
H9	2.6730	3.8933	2.1249	1.1022	2.1956	2.7091	2.3618	3.1182		3.1488	2.5051	3.8023
H10	4.2160	5.0663	2.7395	2.1956	1.0994	2.1317	4.7226	2.5676	3.1488		3.1161	2.4789
H11	5.0846	6.2775	4.1029	2.7437	2.1441	1.0982	4.8653	4.7310	2.5051	3.1161		1.8742
H12	5.9523	7.0255	4.6448	3.4842	2.1449	1.0961	6.0540	4.8666	3.8023	2.4789	1.8742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.970	C1	C3	H8	117.106
O2	C1	C3	124.197	O2	C1	H7	121.424
C3	C1	H7	114.378	C3	C4	C5	124.469
C3	C4	H9	118.761	C4	C3	H8	121.924
C4	C5	C6	123.112	C4	C5	H10	116.964
C5	C4	H9	116.769	C5	C6	H11	121.212
C5	C6	H12	121.458	C6	C5	H10	119.924
H11	C6	H12	117.331

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)