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	hartrees
Energy at 0K	-268.558472
Energy at 298.15K	-268.563999
HF Energy	-267.660818
Nuclear repulsion energy	193.892997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3352	10.97
2	A'	3287	3287	4.22
3	A'	3267	3267	6.28
4	A'	3253	3253	7.37
5	A'	3236	3236	7.53
6	A'	3034	3034	88.12
7	A'	1872	1872	232.57
8	A'	1784	1784	10.85
9	A'	1720	1720	8.06
10	A'	1513	1513	2.15
11	A'	1472	1472	1.99
12	A'	1366	1366	2.80
13	A'	1363	1363	2.25
14	A'	1305	1305	1.08
15	A'	1231	1231	26.12
16	A'	1161	1161	70.99
17	A'	992	992	2.55
18	A'	614	614	13.77
19	A'	440	440	0.67
20	A'	391	391	4.50
21	A'	152	152	6.36
22	A"	1063	1063	40.42
23	A"	1034	1034	8.21
24	A"	1005	1005	5.05
25	A"	952	952	33.75
26	A"	860	860	4.52
27	A"	651	651	1.80
28	A"	275	275	7.14
29	A"	193	193	1.74
30	A"	92	92	3.58

Atom	x (Å)	y (Å)
C1	-1.120	-1.578
O2	-1.105	-2.791
C3	0.089	-0.741
C4	0.000	0.599
C5	1.144	1.502
C6	1.019	2.835
H7	-2.073	-1.024
H8	1.041	-1.254
H9	-0.982	1.059
H10	2.126	1.049
H11	0.049	3.310
H12	1.880	3.484

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2137	1.4702	2.4479	3.8224	4.9040	1.1028	2.1846	2.6408	4.1761	5.0255	5.8840
O2	1.2137		2.3724	3.5657	4.8467	6.0139	2.0157	2.6393	3.8527	5.0189	6.2093	6.9490
C3	1.4702	2.3724		1.3431	2.4790	3.6951	2.1808	1.0807	2.0951	2.7122	4.0512	4.5891
C4	2.4479	3.5657	1.3431		1.4575	2.4574	2.6327	2.1249	1.0847	2.1736	2.7113	3.4436
C5	3.8224	4.8467	2.4790	1.4575		1.3385	4.0902	2.7579	2.1716	1.0820	2.1131	2.1141
C6	4.9040	6.0139	3.6951	2.4574	1.3385		4.9451	4.0888	2.6756	2.1009	1.0801	1.0780
H7	1.1028	2.0157	2.1808	2.6327	4.0902	4.9451		3.1223	2.3515	4.6834	4.8254	5.9957
H8	2.1846	2.6393	1.0807	2.1249	2.7579	4.0888	3.1223		3.0728	2.5462	4.6700	4.8116
H9	2.6408	3.8527	2.0951	1.0847	2.1716	2.6756	2.3515	3.0728		3.1086	2.4756	3.7512
H10	4.1761	5.0189	2.7122	2.1736	1.0820	2.1009	4.6834	2.5462	3.1086		3.0699	2.4471
H11	5.0255	6.2093	4.0512	2.7113	2.1131	1.0801	4.8254	4.6700	2.4756	3.0699		1.8391
H12	5.8840	6.9490	4.5891	3.4436	2.1141	1.0780	5.9957	4.8116	3.7512	2.4471	1.8391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.878	C1	C3	H8	117.002
O2	C1	C3	123.964	O2	C1	H7	120.886
C3	C1	H7	115.149	C3	C4	C5	124.493
C3	C4	H9	118.924	C4	C3	H8	122.119
C4	C5	C6	122.968	C4	C5	H10	116.952
C5	C4	H9	116.583	C5	C6	H11	121.412
C5	C6	H12	121.690	C6	C5	H10	120.080
H11	C6	H12	116.898

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP3=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: MP3=FULL/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)