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	hartrees
Energy at 0K	-266.758284
Energy at 298.15K	-266.763736
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	3079	13.08
2	A'	3154	3031	5.07
3	A'	3125	3004	3.51
4	A'	3117	2996	9.65
5	A'	3087	2967	6.94
6	A'	2885	2772	97.61
7	A'	1690	1624	21.28
8	A'	1664	1599	106.49
9	A'	1636	1572	4.29
10	A'	1503	1445	1.83
11	A'	1445	1389	0.44
12	A'	1368	1315	0.84
13	A'	1350	1297	1.77
14	A'	1306	1255	0.68
15	A'	1192	1146	7.02
16	A'	1068	1026	83.17
17	A'	968	931	0.47
18	A'	603	580	9.39
19	A'	430	413	0.99
20	A'	387	372	4.13
21	A'	153	147	4.16
22	A"	1030	990	37.44
23	A"	1016	976	25.10
24	A"	984	945	9.79
25	A"	951	914	34.95
26	A"	856	823	7.38
27	A"	639	614	3.18
28	A"	268	258	7.80
29	A"	193	185	1.17
30	A"	92	89	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)