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	hartrees
Energy at 0K	-268.649214
Energy at 298.15K	-268.654468
HF Energy	-267.740725
Nuclear repulsion energy	194.173695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3089	9.48
2	A'	3243	3033	4.62
3	A'	3225	3016	6.12
4	A'	3208	3000	6.22
5	A'	3196	2989	5.93
6	A'	2995	2801	80.25
7	A'	1852	1732	275.28
8	A'	1752	1639	12.30
9	A'	1692	1582	13.44
10	A'	1494	1397	2.89
11	A'	1463	1369	1.38
12	A'	1353	1265	1.70
13	A'	1347	1260	2.31
14	A'	1292	1209	0.81
15	A'	1217	1138	27.10
16	A'	1138	1064	76.72
17	A'	979	915	2.32
18	A'	616	576	13.01
19	A'	437	409	0.76
20	A'	392	367	4.45
21	A'	152	142	6.47
22	A"	1020	954	36.90
23	A"	998	933	28.64
24	A"	955	893	3.61
25	A"	829	775	42.59
26	A"	764	715	1.61
27	A"	584	546	2.08
28	A"	252	236	8.19
29	A"	128	119	2.01
30	A"	74	69	2.84

Atom	x (Å)	y (Å)
C1	-1.120	-1.578
O2	-1.107	-2.783
C3	0.090	-0.740
C4	0.000	0.597
C5	1.145	1.500
C6	1.020	2.830
H7	-2.075	-1.022
H8	1.043	-1.254
H9	-0.984	1.058
H10	2.129	1.046
H11	0.047	3.304
H12	1.883	3.478

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2052	1.4718	2.4461	3.8207	4.8991	1.1045	2.1871	2.6394	4.1755	5.0186	5.8805
O2	1.2052		2.3678	3.5565	4.8383	6.0018	2.0088	2.6381	3.8430	5.0126	6.1946	6.9384
C3	1.4718	2.3678		1.3401	2.4754	3.6886	2.1833	1.0828	2.0946	2.7098	4.0437	4.5834
C4	2.4461	3.5565	1.3401		1.4578	2.4544	2.6318	2.1250	1.0865	2.1755	2.7068	3.4421
C5	3.8207	4.8383	2.4754	1.4578		1.3358	4.0896	2.7557	2.1738	1.0838	2.1117	2.1120
C6	4.8991	6.0018	3.6886	2.4544	1.3358		4.9409	4.0838	2.6743	2.1006	1.0823	1.0799
H7	1.1045	2.0088	2.1833	2.6318	4.0896	4.9409		3.1265	2.3492	4.6845	4.8180	5.9933
H8	2.1871	2.6381	1.0828	2.1250	2.7557	4.0838	3.1265		3.0751	2.5431	4.6653	4.8064
H9	2.6394	3.8430	2.0946	1.0865	2.1738	2.6743	2.3492	3.0751		3.1126	2.4705	3.7518
H10	4.1755	5.0126	2.7098	2.1755	1.0838	2.1006	4.6845	2.5431	3.1126		3.0713	2.4451
H11	5.0186	6.1946	4.0437	2.7068	2.1117	1.0823	4.8180	4.6653	2.4705	3.0713		1.8447
H12	5.8805	6.9384	4.5834	3.4421	2.1120	1.0799	5.9933	4.8064	3.7518	2.4451	1.8447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.825	C1	C3	H8	116.957
O2	C1	C3	124.077	O2	C1	H7	120.795
C3	C1	H7	115.128	C3	C4	C5	124.388
C3	C4	H9	118.983	C4	C3	H8	122.219
C4	C5	C6	122.887	C4	C5	H10	116.975
C5	C4	H9	116.630	C5	C6	H11	121.337
C5	C6	H12	121.553	C6	C5	H10	120.138
H11	C6	H12	117.111

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: MP3/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: MP3/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)