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	hartrees
Energy at 0K	-268.606752
Energy at 298.15K	-268.612178
HF Energy	-267.670243
Nuclear repulsion energy	191.753261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3258	3124
2	A'	3189	3058
3	A'	3174	3044
4	A'	3155	3026
5	A'	3144	3015
6	A'	2902	2783
7	A'	1767	1694
8	A'	1698	1629
9	A'	1638	1571
10	A'	1446	1386
11	A'	1404	1347
12	A'	1304	1250
13	A'	1301	1247
14	A'	1244	1193
15	A'	1180	1131
16	A'	1121	1075
17	A'	955	916
18	A'	590	566
19	A'	425	407
20	A'	375	360
21	A'	144	138
22	A"	1028	986
23	A"	1005	963
24	A"	970	930
25	A"	915	877
26	A"	841	807
27	A"	636	610
28	A"	273	262
29	A"	199	191
30	A"	93	89

Atom	x (Å)	y (Å)
C1	-1.127	-1.598
O2	-1.115	-2.820
C3	0.091	-0.752
C4	0.000	0.607
C5	1.150	1.516
C6	1.027	2.869
H7	-2.091	-1.021
H8	1.060	-1.270
H9	-1.000	1.071
H10	2.149	1.057
H11	0.040	3.351
H12	1.907	3.524

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2221	1.4830	2.4765	3.8583	4.9597	1.1241	2.2118	2.6727	4.2167	5.0848	5.9529
O2	1.2221		2.3940	3.6041	4.8926	6.0794	2.0472	2.6715	3.8934	5.0679	6.2783	7.0268
C3	1.4830	2.3940		1.3623	2.5036	3.7405	2.1992	1.0987	2.1250	2.7399	4.1033	4.6454
C4	2.4765	3.6041	1.3623		1.4664	2.4845	2.6506	2.1555	1.1023	2.1957	2.7440	3.4845
C5	3.8583	4.8926	2.5036	1.4664		1.3586	4.1169	2.7872	2.1958	1.0995	2.1443	2.1452
C6	4.9597	6.0794	3.7405	2.4845	1.3586		4.9862	4.1389	2.7095	2.1318	1.0983	1.0962
H7	1.1241	2.0472	2.1992	2.6506	4.1169	4.9862		3.1617	2.3602	4.7224	4.8640	6.0532
H8	2.2118	2.6715	1.0987	2.1555	2.7872	4.1389	3.1617		3.1184	2.5682	4.7316	4.8674
H9	2.6727	3.8934	2.1250	1.1023	2.1958	2.7095	2.3602	3.1184		3.1490	2.5055	3.8028
H10	4.2167	5.0679	2.7399	2.1957	1.0995	2.1318	4.7224	2.5682	3.1490		3.1163	2.4792
H11	5.0848	6.2783	4.1033	2.7440	2.1443	1.0983	4.8640	4.7316	2.5055	3.1163		1.8743
H12	5.9529	7.0268	4.6454	3.4845	2.1452	1.0962	6.0532	4.8674	3.8028	2.4792	1.8743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.947	C1	C3	H8	117.127
O2	C1	C3	124.222	O2	C1	H7	121.451
C3	C1	H7	114.328	C3	C4	C5	124.482
C3	C4	H9	118.748	C4	C3	H8	121.926
C4	C5	C6	123.117	C4	C5	H10	116.963
C5	C4	H9	116.770	C5	C6	H11	121.208
C5	C6	H12	121.461	C6	C5	H10	119.920
H11	C6	H12	117.330

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)