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	hartrees
Energy at 0K	-268.570836
Energy at 298.15K	-268.576332
HF Energy	-267.672231
Nuclear repulsion energy	192.272388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3277	8.79
2	A'	3214	3214	4.53
3	A'	3198	3198	5.53
4	A'	3178	3178	8.01
5	A'	3171	3171	4.77
6	A'	2946	2946	98.01
7	A'	1825	1825	258.60
8	A'	1747	1747	9.03
9	A'	1677	1677	9.08
10	A'	1462	1462	2.69
11	A'	1425	1425	2.74
12	A'	1321	1321	2.58
13	A'	1320	1320	3.71
14	A'	1259	1259	1.67
15	A'	1193	1193	22.03
16	A'	1131	1131	71.03
17	A'	965	965	2.84
18	A'	599	599	12.64
19	A'	430	430	0.62
20	A'	381	381	4.01
21	A'	149	149	5.26
22	A"	1046	1046	34.77
23	A"	1026	1026	13.94
24	A"	992	992	3.11
25	A"	945	945	28.16
26	A"	862	862	5.26
27	A"	648	648	2.02
28	A"	276	276	6.55
29	A"	199	199	1.40
30	A"	93	93	2.64

Atom	x (Å)	y (Å)
C1	-1.128	-1.596
O2	-1.115	-2.810
C3	0.090	-0.748
C4	0.000	0.603
C5	1.152	1.514
C6	1.029	2.859
H7	-2.092	-1.024
H8	1.056	-1.267
H9	-0.997	1.069
H10	2.148	1.054
H11	0.044	3.341
H12	1.906	3.513

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2150	1.4839	2.4713	3.8560	4.9498	1.1206	2.2087	2.6676	4.2140	5.0738	5.9424
O2	1.2150		2.3883	3.5910	4.8824	6.0616	2.0367	2.6632	3.8810	5.0580	6.2596	7.0085
C3	1.4839	2.3883		1.3543	2.4990	3.7278	2.1992	1.0965	2.1169	2.7361	4.0894	4.6327
C4	2.4713	3.5910	1.3543		1.4685	2.4798	2.6502	2.1476	1.0999	2.1952	2.7382	3.4791
C5	3.8560	4.8824	2.4990	1.4685		1.3512	4.1186	2.7827	2.1941	1.0974	2.1368	2.1371
C6	4.9498	6.0616	3.7278	2.4798	1.3512		4.9819	4.1266	2.7034	2.1242	1.0964	1.0944
H7	1.1206	2.0367	2.1992	2.6502	4.1186	4.9819		3.1572	2.3619	4.7222	4.8592	6.0475
H8	2.2087	2.6632	1.0965	2.1476	2.7827	4.1266	3.1572		3.1094	2.5655	4.7179	4.8557
H9	2.6676	3.8810	2.1169	1.0999	2.1941	2.7034	2.3619	3.1094		3.1449	2.4990	3.7951
H10	4.2140	5.0580	2.7361	2.1952	1.0974	2.1242	4.7222	2.5655	3.1449		3.1078	2.4712
H11	5.0738	6.2596	4.0894	2.7382	2.1368	1.0964	4.8592	4.7179	2.4990	3.1078		1.8705
H12	5.9424	7.0085	4.6327	3.4791	2.1371	1.0944	6.0475	4.8557	3.7951	2.4712	1.8705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.020	C1	C3	H8	116.932
O2	C1	C3	124.177	O2	C1	H7	121.332
C3	C1	H7	114.491	C3	C4	C5	124.530
C3	C4	H9	118.848	C4	C3	H8	122.048
C4	C5	C6	123.105	C4	C5	H10	116.898
C5	C4	H9	116.623	C5	C6	H11	121.276
C5	C6	H12	121.475	C6	C5	H10	119.997
H11	C6	H12	117.249

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)