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	hartrees
Energy at 0K	-268.603369
Energy at 298.15K	-268.608883
HF Energy	-267.685456
Nuclear repulsion energy	192.021572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3139	8.75
2	A'	3201	3084	3.98
3	A'	3185	3068	5.63
4	A'	3161	3046	9.44
5	A'	3159	3043	1.77
6	A'	2955	2847	72.68
7	A'	1771	1706	350.02
8	A'	1725	1662	5.04
9	A'	1657	1597	9.40
10	A'	1457	1403	2.77
11	A'	1407	1355	0.52
12	A'	1320	1271	2.28
13	A'	1317	1269	2.40
14	A'	1260	1213	0.97
15	A'	1195	1151	35.05
16	A'	1128	1087	70.88
17	A'	960	925	2.41
18	A'	597	576	13.12
19	A'	429	413	0.86
20	A'	384	370	3.99
21	A'	150	145	6.79
22	A"	1033	995	47.54
23	A"	1012	975	9.67
24	A"	981	946	2.15
25	A"	955	920	29.42
26	A"	862	830	6.77
27	A"	644	621	2.78
28	A"	278	268	7.61
29	A"	204	196	1.93
30	A"	94	91	3.63

Atom	x (Å)	y (Å)
C1	-1.132	-1.590
O2	-1.124	-2.812
C3	0.090	-0.750
C4	0.000	0.605
C5	1.157	1.511
C6	1.036	2.860
H7	-2.096	-1.026
H8	1.055	-1.270
H9	-0.996	1.071
H10	2.152	1.050
H11	0.052	3.341
H12	1.914	3.512

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2217	1.4830	2.4696	3.8549	4.9499	1.1173	2.2101	2.6646	4.2136	5.0717	5.9420
O2	1.2217		2.3929	3.5968	4.8883	6.0691	2.0332	2.6695	3.8849	5.0642	6.2647	7.0157
C3	1.4830	2.3929		1.3577	2.5005	3.7316	2.2040	1.0960	2.1200	2.7370	4.0915	4.6357
C4	2.4696	3.5968	1.3577		1.4703	2.4816	2.6562	2.1510	1.0994	2.1979	2.7372	3.4806
C5	3.8549	4.8883	2.5005	1.4703		1.3540	4.1265	2.7830	2.1977	1.0968	2.1382	2.1388
C6	4.9499	6.0691	3.7316	2.4816	1.3540		4.9914	4.1296	2.7070	2.1268	1.0957	1.0936
H7	1.1173	2.0332	2.2040	2.6562	4.1265	4.9914		3.1608	2.3686	4.7289	4.8675	6.0563
H8	2.2101	2.6695	1.0960	2.1510	2.7830	4.1296	3.1608		3.1119	2.5659	4.7191	4.8582
H9	2.6646	3.8849	2.1200	1.0994	2.1977	2.7070	2.3686	3.1119		3.1481	2.5005	3.7979
H10	4.2136	5.0642	2.7370	2.1979	1.0968	2.1268	4.7289	2.5659	3.1481		3.1088	2.4738
H11	5.0717	6.2647	4.0915	2.7372	2.1382	1.0957	4.8675	4.7191	2.5005	3.1088		1.8699
H12	5.9420	7.0157	4.6357	3.4806	2.1388	1.0936	6.0563	4.8582	3.7979	2.4738	1.8699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.708	C1	C3	H8	117.171
O2	C1	C3	124.150	O2	C1	H7	120.671
C3	C1	H7	115.179	C3	C4	C5	124.263
C3	C4	H9	118.894	C4	C3	H8	122.121
C4	C5	C6	122.920	C4	C5	H10	117.036
C5	C4	H9	116.843	C5	C6	H11	121.226
C5	C6	H12	121.454	C6	C5	H10	120.044
H11	C6	H12	117.320

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD/aug-cc-pVDZ

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: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)