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	hartrees
Energy at 0K	-266.723080
Energy at 298.15K	-266.728596
HF Energy	-266.144146
Nuclear repulsion energy	191.658916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3094	10.26
2	A'	3197	3031	4.47
3	A'	3176	3011	2.48
4	A'	3168	3003	8.85
5	A'	3128	2966	7.02
6	A'	2918	2766	110.94
7	A'	1685	1598	12.02
8	A'	1649	1564	45.95
9	A'	1608	1525	28.74
10	A'	1517	1438	2.32
11	A'	1456	1381	0.25
12	A'	1382	1310	0.73
13	A'	1361	1290	0.99
14	A'	1315	1247	1.30
15	A'	1206	1144	6.59
16	A'	1087	1030	87.37
17	A'	985	933	0.91
18	A'	607	576	9.05
19	A'	435	412	0.88
20	A'	389	369	3.77
21	A'	154	146	4.09
22	A"	1052	997	49.07
23	A"	1033	979	16.35
24	A"	998	946	11.64
25	A"	960	910	39.17
26	A"	863	818	6.53
27	A"	652	618	3.21
28	A"	277	262	7.41
29	A"	199	189	0.91
30	A"	95	90	1.64

Atom	x (Å)	y (Å)
C1	-1.110	-1.593
O2	-1.108	-2.846
C3	0.104	-0.744
C4	0.000	0.604
C5	1.139	1.529
C6	1.004	2.872
H7	-2.053	-1.010
H8	1.069	-1.246
H9	-0.996	1.056
H10	2.134	1.084
H11	0.025	3.345
H12	1.864	3.533

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2535	1.4805	2.4613	3.8472	4.9395	1.1089	2.2065	2.6513	4.2053	5.0668	5.9263
O2	1.2535		2.4261	3.6240	4.9184	6.0955	2.0650	2.7024	3.9039	5.0947	6.2944	7.0380
C3	1.4805	2.4261		1.3526	2.4979	3.7265	2.1732	1.0881	2.1099	2.7321	4.0905	4.6259
C4	2.4613	3.6240	1.3526		1.4670	2.4798	2.6119	2.1369	1.0940	2.1872	2.7412	3.4720
C5	3.8472	4.9184	2.4979	1.4670		1.3495	4.0788	2.7755	2.1871	1.0899	2.1308	2.1317
C6	4.9395	6.0955	3.7265	2.4798	1.3495		4.9413	4.1179	2.7016	2.1148	1.0877	1.0850
H7	1.1089	2.0650	2.1732	2.6119	4.0788	4.9413		3.1314	2.3208	4.6816	4.8260	5.9991
H8	2.2065	2.7024	1.0881	2.1369	2.7755	4.1179	3.1314		3.0929	2.5613	4.7084	4.8448
H9	2.6513	3.9039	2.1099	1.0940	2.1871	2.7016	2.3208	3.0929		3.1304	2.5068	3.7841
H10	4.2053	5.0947	2.7321	2.1872	1.0899	2.1148	4.6816	2.5613	3.1304		3.0921	2.4644
H11	5.0668	6.2944	4.0905	2.7412	2.1308	1.0877	4.8260	4.7084	2.5068	3.0921		1.8485
H12	5.9263	7.0380	4.6259	3.4720	2.1317	1.0850	5.9991	4.8448	3.7841	2.4644	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.566	C1	C3	H8	117.599
O2	C1	C3	124.894	O2	C1	H7	121.760
C3	C1	H7	113.345	C3	C4	C5	124.672
C3	C4	H9	118.790	C4	C3	H8	121.835
C4	C5	C6	123.338	C4	C5	H10	116.835
C5	C4	H9	116.538	C5	C6	H11	121.550
C5	C6	H12	121.856	C6	C5	H10	119.827
H11	C6	H12	116.594

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)