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	hartrees
Energy at 0K	-268.556688
Energy at 298.15K	-268.562112
HF Energy	-267.647000
Nuclear repulsion energy	192.692189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3248	3248
2	A'	3183	3183
3	A'	3167	3167
4	A'	3157	3157
5	A'	3136	3136
6	A'	2918	2918
7	A'	1768	1768
8	A'	1713	1713
9	A'	1655	1655
10	A'	1478	1478
11	A'	1433	1433
12	A'	1342	1342
13	A'	1332	1332
14	A'	1285	1285
15	A'	1213	1213
16	A'	1140	1140
17	A'	975	975
18	A'	603	603
19	A'	432	432
20	A'	384	384
21	A'	150	150
22	A"	1026	1026
23	A"	1003	1003
24	A"	972	972
25	A"	918	918
26	A"	842	842
27	A"	636	636
28	A"	271	271
29	A"	195	195
30	A"	92	92

Atom	x (Å)	y (Å)
C1	-1.125	-1.583
O2	-1.110	-2.809
C3	0.086	-0.746
C4	0.000	0.605
C5	1.147	1.506
C6	1.029	2.850
H7	-2.090	-1.024
H8	1.046	-1.265
H9	-0.991	1.073
H10	2.138	1.046
H11	0.054	3.338
H12	1.901	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2262	1.4720	2.4604	3.8342	4.9284	1.1147	2.1942	2.6589	4.1896	5.0599	5.9166
O2	1.2262		2.3844	3.5899	4.8690	6.0494	2.0363	2.6512	3.8834	5.0398	6.2559	6.9917
C3	1.4720	2.3844		1.3538	2.4890	3.7173	2.1931	1.0918	2.1131	2.7237	4.0839	4.6189
C4	2.4604	3.5899	1.3538		1.4581	2.4692	2.6496	2.1433	1.0953	2.1825	2.7332	3.4643
C5	3.8342	4.8690	2.4890	1.4581		1.3493	4.1077	2.7731	2.1809	1.0926	2.1336	2.1334
C6	4.9284	6.0494	3.7173	2.4692	1.3493		4.9731	4.1154	2.6902	2.1179	1.0907	1.0885
H7	1.1147	2.0363	2.1931	2.6496	4.1077	4.9731		3.1449	2.3671	4.7065	4.8599	6.0335
H8	2.1942	2.6512	1.0918	2.1433	2.7731	4.1154	3.1449		3.1008	2.5557	4.7092	4.8430
H9	2.6589	3.8834	2.1131	1.0953	2.1809	2.6902	2.3671	3.1008		3.1284	2.4943	3.7762
H10	4.1896	5.0398	2.7237	2.1825	1.0926	2.1179	4.7065	2.5557	3.1284		3.0983	2.4675
H11	5.0599	6.2559	4.0839	2.7332	2.1336	1.0907	4.8599	4.7092	2.4943	3.0983		1.8546
H12	5.9166	6.9917	4.6189	3.4643	2.1334	1.0885	6.0335	4.8430	3.7762	2.4675	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.021	C1	C3	H8	116.924
O2	C1	C3	123.928	O2	C1	H7	120.817
C3	C1	H7	115.255	C3	C4	C5	124.505
C3	C4	H9	118.892	C4	C3	H8	122.055
C4	C5	C6	123.125	C4	C5	H10	116.940
C5	C4	H9	116.602	C5	C6	H11	121.596
C5	C6	H12	121.756	C6	C5	H10	119.935
H11	C6	H12	116.648

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)