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	hartrees
Energy at 0K	-268.499284
Energy at 298.15K	-268.504776
HF Energy	-267.658546
Nuclear repulsion energy	193.385479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3345	3132	8.21
2	A'	3267	3060	3.53
3	A'	3251	3044	5.65
4	A'	3238	3033	5.55
5	A'	3213	3009	7.55
6	A'	2988	2799	101.73
7	A'	1764	1652	197.70
8	A'	1734	1624	7.34
9	A'	1672	1566	3.53
10	A'	1495	1400	2.22
11	A'	1447	1355	0.46
12	A'	1351	1265	2.15
13	A'	1345	1260	2.07
14	A'	1290	1209	2.78
15	A'	1222	1144	24.72
16	A'	1159	1085	80.36
17	A'	986	923	3.20
18	A'	606	567	12.11
19	A'	436	409	0.71
20	A'	386	361	4.02
21	A'	150	141	5.78
22	A"	1056	989	44.71
23	A"	1017	953	3.85
24	A"	992	929	5.07
25	A"	935	875	33.32
26	A"	847	793	3.84
27	A"	648	607	1.72
28	A"	277	259	6.43
29	A"	196	184	1.46
30	A"	92	86	2.86

Atom	x (Å)	y (Å)
C1	-1.104	-1.583
O2	-1.089	-2.811
C3	0.098	-0.744
C4	0.000	0.603
C5	1.131	1.511
C6	0.994	2.849
H7	-2.061	-1.025
H8	1.057	-1.248
H9	-0.991	1.052
H10	2.122	1.070
H11	0.016	3.312
H12	1.851	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2280	1.4653	2.4488	3.8170	4.9035	1.1075	2.1867	2.6376	4.1769	5.0210	5.8851
O2	1.2280		2.3825	3.5830	4.8586	6.0308	2.0334	2.6540	3.8643	5.0368	6.2212	6.9677
C3	1.4653	2.3825		1.3509	2.4811	3.7036	2.1764	1.0836	2.1008	2.7187	4.0570	4.5983
C4	2.4488	3.5830	1.3509		1.4507	2.4563	2.6259	2.1319	1.0879	2.1729	2.7088	3.4434
C5	3.8170	4.8586	2.4811	1.4507		1.3449	4.0766	2.7606	2.1709	1.0845	2.1180	2.1212
C6	4.9035	6.0308	3.7036	2.4563	1.3449		4.9333	4.0980	2.6772	2.1063	1.0822	1.0801
H7	1.1075	2.0334	2.1764	2.6259	4.0766	4.9333		3.1256	2.3365	4.6780	4.8079	5.9861
H8	2.1867	2.6540	1.0836	2.1319	2.7606	4.0980	3.1256		3.0801	2.5516	4.6775	4.8208
H9	2.6376	3.8643	2.1008	1.0879	2.1709	2.6772	2.3365	3.0801		3.1128	2.4733	3.7548
H10	4.1769	5.0368	2.7187	2.1729	1.0845	2.1063	4.6780	2.5516	3.1128		3.0758	2.4512
H11	5.0210	6.2212	4.0570	2.7088	2.1180	1.0822	4.8079	4.6775	2.4733	3.0758		1.8457
H12	5.8851	6.9677	4.5983	3.4434	2.1212	1.0801	5.9861	4.8208	3.7548	2.4512	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.753	C1	C3	H8	117.382
O2	C1	C3	124.174	O2	C1	H7	120.987
C3	C1	H7	114.839	C3	C4	C5	124.613
C3	C4	H9	118.549	C4	C3	H8	121.865
C4	C5	C6	122.908	C4	C5	H10	117.250
C5	C4	H9	116.839	C5	C6	H11	121.158
C5	C6	H12	121.636	C6	C5	H10	119.842
H11	C6	H12	117.205

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)