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	hartrees
Energy at 0K	-268.862950
Energy at 298.15K	-268.868574
HF Energy	-267.748422
Nuclear repulsion energy	194.772573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3122	4.41
2	A'	3239	3075	1.66
3	A'	3218	3056	3.37
4	A'	3200	3038	4.22
5	A'	3189	3027	5.02
6	A'	2953	2804	87.78
7	A'	1756	1667	235.74
8	A'	1717	1630	14.32
9	A'	1656	1572	6.79
10	A'	1473	1398	4.46
11	A'	1431	1359	0.08
12	A'	1327	1260	1.88
13	A'	1321	1254	2.21
14	A'	1265	1201	4.17
15	A'	1203	1142	24.37
16	A'	1148	1090	83.13
17	A'	974	925	3.51
18	A'	603	573	12.27
19	A'	434	412	0.69
20	A'	383	363	3.77
21	A'	149	142	5.93
22	A"	1072	1018	51.21
23	A"	1045	992	5.50
24	A"	1015	964	6.08
25	A"	973	923	30.32
26	A"	910	864	6.47
27	A"	676	641	2.62
28	A"	292	278	7.09
29	A"	218	207	1.51
30	A"	100	95	2.73

Atom	x (Å)	y (Å)
C1	-1.079	-1.582
O2	-1.064	-2.797
C3	0.110	-0.741
C4	0.000	0.595
C5	1.111	1.511
C6	0.956	2.839
H7	-2.031	-1.027
H8	1.070	-1.232
H9	-0.992	1.027
H10	2.102	1.087
H11	-0.028	3.279
H12	1.802	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2150	1.4561	2.4301	3.7901	4.8671	1.1019	2.1770	2.6105	4.1529	4.9729	5.8452
O2	1.2150		2.3673	3.5554	4.8263	5.9873	2.0167	2.6465	3.8246	5.0116	6.1632	6.9222
C3	1.4561	2.3673		1.3415	2.4652	3.6793	2.1599	1.0775	2.0837	2.7044	4.0225	4.5701
C4	2.4301	3.5554	1.3415		1.4399	2.4390	2.5992	2.1172	1.0816	2.1592	2.6833	3.4215
C5	3.7901	4.8263	2.4652	1.4399		1.3368	4.0390	2.7434	2.1578	1.0783	2.1026	2.1090
C6	4.8671	5.9873	3.6793	2.4390	1.3368		4.8855	4.0725	2.6605	2.0936	1.0780	1.0758
H7	1.1019	2.0167	2.1599	2.5992	4.0390	4.8855		3.1072	2.3017	4.6425	4.7483	5.9344
H8	2.1770	2.6465	1.0775	2.1172	2.7434	4.0725	3.1072		3.0580	2.5386	4.6420	4.7920
H9	2.6105	3.8246	2.0837	1.0816	2.1578	2.6605	2.3017	3.0580		3.0948	2.4491	3.7336
H10	4.1529	5.0116	2.7044	2.1592	1.0783	2.0936	4.6425	2.5386	3.0948		3.0564	2.4353
H11	4.9729	6.1632	4.0225	2.6833	2.1026	1.0780	4.7483	4.6420	2.4491	3.0564		1.8440
H12	5.8452	6.9222	4.5701	3.4215	2.1090	1.0758	5.9344	4.7920	3.7336	2.4353	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.545	C1	C3	H8	117.682
O2	C1	C3	124.567	O2	C1	H7	120.941
C3	C1	H7	114.491	C3	C4	C5	124.794
C3	C4	H9	118.228	C4	C3	H8	121.773
C4	C5	C6	122.851	C4	C5	H10	117.338
C5	C4	H9	116.978	C5	C6	H11	120.705
C5	C6	H12	121.513	C6	C5	H10	119.811
H11	C6	H12	117.782

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)