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	hartrees
Energy at 0K	-268.724276
Energy at 298.15K	-268.729513
HF Energy	-267.738873
Nuclear repulsion energy	193.953193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3142	6.42
2	A'	3225	3072	3.59
3	A'	3209	3057	5.59
4	A'	3194	3043	4.58
5	A'	3175	3025	6.13
6	A'	2955	2815	92.21
7	A'	1736	1654	236.63
8	A'	1705	1625	11.56
9	A'	1648	1570	6.82
10	A'	1478	1408	3.30
11	A'	1440	1372	0.17
12	A'	1338	1275	1.29
13	A'	1331	1268	1.91
14	A'	1280	1219	1.99
15	A'	1210	1153	26.00
16	A'	1139	1085	87.05
17	A'	975	929	3.08
18	A'	609	580	11.25
19	A'	434	414	0.84
20	A'	388	370	3.98
21	A'	151	144	5.95
22	A"	1014	966	52.97
23	A"	987	941	12.49
24	A"	946	902	4.26
25	A"	816	777	42.38
26	A"	754	718	0.84
27	A"	581	554	1.92
28	A"	256	243	7.68
29	A"	132	126	1.48
30	A"	77	74	2.42

Atom	x (Å)	y (Å)
C1	-1.101	-1.579
O2	-1.089	-2.799
C3	0.099	-0.742
C4	0.000	0.600
C5	1.129	1.506
C6	0.992	2.839
H7	-2.058	-1.023
H8	1.059	-1.246
H9	-0.991	1.049
H10	2.121	1.066
H11	0.012	3.300
H12	1.850	3.496

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2196	1.4634	2.4420	3.8074	4.8893	1.1071	2.1852	2.6307	4.1682	5.0051	5.8705
O2	1.2196		2.3753	3.5694	4.8431	6.0099	2.0233	2.6499	3.8493	5.0233	6.1979	6.9467
C3	1.4634	2.3753		1.3459	2.4731	3.6909	2.1755	1.0840	2.0968	2.7116	4.0432	4.5849
C4	2.4420	3.5694	1.3459		1.4479	2.4489	2.6212	2.1286	1.0880	2.1710	2.7000	3.4358
C5	3.8074	4.8431	2.4731	1.4479		1.3402	4.0691	2.7535	2.1694	1.0847	2.1134	2.1157
C6	4.8893	6.0099	3.6909	2.4489	1.3402		4.9214	4.0862	2.6716	2.1026	1.0825	1.0804
H7	1.1071	2.0233	2.1755	2.6212	4.0691	4.9214		3.1247	2.3306	4.6715	4.7935	5.9742
H8	2.1852	2.6499	1.0840	2.1286	2.7535	4.0862	3.1247		3.0775	2.5440	4.6655	4.8074
H9	2.6307	3.8493	2.0968	1.0880	2.1694	2.6716	2.3306	3.0775		3.1118	2.4648	3.7494
H10	4.1682	5.0233	2.7116	2.1710	1.0847	2.1026	4.6715	2.5440	3.1118		3.0724	2.4450
H11	5.0051	6.1979	4.0432	2.7000	2.1134	1.0825	4.7935	4.6655	2.4648	3.0724		1.8481
H12	5.8705	6.9467	4.5849	3.4358	2.1157	1.0804	5.9742	4.8074	3.7494	2.4450	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.681	C1	C3	H8	117.365
O2	C1	C3	124.328	O2	C1	H7	120.747
C3	C1	H7	114.924	C3	C4	C5	124.508
C3	C4	H9	118.583	C4	C3	H8	121.955
C4	C5	C6	122.838	C4	C5	H10	117.289
C5	C4	H9	116.909	C5	C6	H11	121.098
C5	C6	H12	121.498	C6	C5	H10	119.873
H11	C6	H12	117.403

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)