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	hartrees
Energy at 0K	-266.758284
Energy at 298.15K	-266.763751
HF Energy	-266.144101
Nuclear repulsion energy	191.347124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3104	13.08
2	A'	3154	3056	5.07
3	A'	3125	3029	3.51
4	A'	3117	3021	9.65
5	A'	3087	2992	6.94
6	A'	2885	2796	97.62
7	A'	1690	1638	21.28
8	A'	1664	1613	106.49
9	A'	1636	1586	4.29
10	A'	1503	1457	1.83
11	A'	1445	1400	0.44
12	A'	1368	1326	0.84
13	A'	1350	1308	1.77
14	A'	1306	1265	0.68
15	A'	1192	1155	7.01
16	A'	1068	1035	83.17
17	A'	968	939	0.47
18	A'	603	585	9.39
19	A'	430	417	0.99
20	A'	387	375	4.13
21	A'	153	149	4.16
22	A"	1030	998	37.44
23	A"	1016	984	25.10
24	A"	984	953	9.79
25	A"	951	922	34.95
26	A"	856	830	7.38
27	A"	639	619	3.18
28	A"	268	260	7.80
29	A"	193	187	1.17
30	A"	92	90	2.11

Atom	x (Å)	y (Å)
C1	-1.129	-1.593
O2	-1.126	-2.840
C3	0.095	-0.744
C4	0.000	0.604
C5	1.155	1.524
C6	1.032	2.869
H7	-2.075	-1.010
H8	1.057	-1.257
H9	-0.993	1.070
H10	2.146	1.065
H11	0.055	3.356
H12	1.900	3.526

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2468	1.4888	2.4700	3.8638	4.9573	1.1114	2.2117	2.6659	4.2175	5.0887	5.9480
O2	1.2468		2.4249	3.6232	4.9238	6.1027	2.0612	2.6965	3.9115	5.0941	6.3074	7.0485
C3	1.4888	2.4249		1.3517	2.5038	3.7327	2.1857	1.0910	2.1149	2.7352	4.1006	4.6364
C4	2.4700	3.6232	1.3517		1.4763	2.4887	2.6289	2.1407	1.0968	2.1952	2.7525	3.4855
C5	3.8638	4.9238	2.5038	1.4763		1.3502	4.1051	2.7830	2.1953	1.0932	2.1365	2.1364
C6	4.9573	6.1027	3.7327	2.4887	1.3502		4.9698	4.1260	2.7089	2.1208	1.0915	1.0889
H7	1.1114	2.0612	2.1857	2.6289	4.1051	4.9698		3.1421	2.3442	4.7036	4.8582	6.0314
H8	2.2117	2.6965	1.0910	2.1407	2.7830	4.1260	3.1421		3.1014	2.5643	4.7209	4.8571
H9	2.6659	3.9115	2.1149	1.0968	2.1953	2.7089	2.3442	3.1014		3.1396	2.5155	3.7954
H10	4.2175	5.0941	2.7352	2.1952	1.0932	2.1208	4.7036	2.5643	3.1396		3.1024	2.4741
H11	5.0887	6.3074	4.1006	2.7525	2.1365	1.0915	4.8582	4.7209	2.5155	3.1024		1.8525
H12	5.9480	7.0485	4.6364	3.4855	2.1364	1.0889	6.0314	4.8571	3.7954	2.4741	1.8525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.742	C1	C3	H8	117.203
O2	C1	C3	124.623	O2	C1	H7	121.760
C3	C1	H7	113.617	C3	C4	C5	124.536
C3	C4	H9	119.120	C4	C3	H8	122.056
C4	C5	C6	123.336	C4	C5	H10	116.585
C5	C4	H9	116.344	C5	C6	H11	121.731
C5	C6	H12	121.929	C6	C5	H10	120.080
H11	C6	H12	116.340

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)