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	hartrees
Energy at 0K	-268.684531
Energy at 298.15K	-268.689915
HF Energy	-267.713531
Nuclear repulsion energy	192.426469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3245	3147
2	A'	3175	3079
3	A'	3162	3066
4	A'	3147	3051
5	A'	3127	3033
6	A'	2884	2796
7	A'	1715	1663
8	A'	1679	1628
9	A'	1619	1570
10	A'	1450	1406
11	A'	1403	1361
12	A'	1310	1271
13	A'	1304	1265
14	A'	1251	1214
15	A'	1184	1148
16	A'	1113	1079
17	A'	955	926
18	A'	591	573
19	A'	424	411
20	A'	376	364
21	A'	143	139
22	A"	1022	991
23	A"	997	967
24	A"	961	932
25	A"	892	865
26	A"	824	799
27	A"	627	608
28	A"	270	262
29	A"	189	183
30	A"	90	87

Atom	x (Å)	y (Å)
C1	-1.117	-1.595
O2	-1.103	-2.817
C3	0.096	-0.749
C4	0.000	0.605
C5	1.142	1.517
C6	1.011	2.863
H7	-2.077	-1.025
H8	1.059	-1.260
H9	-0.995	1.061
H10	2.136	1.066
H11	0.028	3.333
H12	1.879	3.518

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2223	1.4794	2.4676	3.8461	4.9402	1.1164	2.2022	2.6587	4.2026	5.0597	5.9266
O2	1.2223		2.3911	3.5957	4.8817	6.0610	2.0402	2.6647	3.8796	5.0564	6.2536	7.0023
C3	1.4794	2.3911		1.3570	2.4958	3.7257	2.1902	1.0907	2.1129	2.7298	4.0822	4.6244
C4	2.4676	3.5957	1.3570		1.4618	2.4741	2.6398	2.1449	1.0947	2.1848	2.7282	3.4667
C5	3.8461	4.8817	2.4958	1.4618		1.3520	4.1015	2.7787	2.1857	1.0914	2.1301	2.1323
C6	4.9402	6.0610	3.7257	2.4741	1.3520		4.9647	4.1233	2.6971	2.1200	1.0895	1.0874
H7	1.1164	2.0402	2.1902	2.6398	4.1015	4.9647		3.1449	2.3490	4.7025	4.8394	6.0237
H8	2.2022	2.6647	1.0907	2.1449	2.7787	4.1233	3.1449		3.0996	2.5628	4.7075	4.8482
H9	2.6587	3.8796	2.1129	1.0947	2.1857	2.6971	2.3490	3.0996		3.1310	2.4923	3.7817
H10	4.2026	5.0564	2.7298	2.1848	1.0914	2.1200	4.7025	2.5628	3.1310		3.0955	2.4660
H11	5.0597	6.2536	4.0822	2.7282	2.1301	1.0895	4.8394	4.7075	2.4923	3.0955		1.8598
H12	5.9266	7.0023	4.6244	3.4667	2.1323	1.0874	6.0237	4.8482	3.7817	2.4660	1.8598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.853	C1	C3	H8	117.123
O2	C1	C3	124.242	O2	C1	H7	121.408
C3	C1	H7	114.351	C3	C4	C5	124.561
C3	C4	H9	118.656	C4	C3	H8	122.024
C4	C5	C6	123.061	C4	C5	H10	116.936
C5	C4	H9	116.783	C5	C6	H11	121.118
C5	C6	H12	121.506	C6	C5	H10	120.004
H11	C6	H12	117.376

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)