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	hartrees
Energy at 0K	-268.593154
Energy at 298.15K	-268.598568
HF Energy	-267.669858
Nuclear repulsion energy	191.607434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3252	3099
2	A'	3184	3034
3	A'	3168	3020
4	A'	3150	3002
5	A'	3138	2991
6	A'	2897	2761
7	A'	1764	1681
8	A'	1695	1616
9	A'	1635	1558
10	A'	1444	1376
11	A'	1402	1337
12	A'	1302	1241
13	A'	1299	1238
14	A'	1242	1184
15	A'	1178	1123
16	A'	1118	1066
17	A'	954	909
18	A'	589	561
19	A'	424	404
20	A'	374	357
21	A'	144	137
22	A"	1025	977
23	A"	1002	955
24	A"	967	921
25	A"	912	869
26	A"	837	798
27	A"	634	604
28	A"	273	260
29	A"	198	188
30	A"	92	88

Atom	x (Å)	y (Å)
C1	-1.128	-1.600
O2	-1.116	-2.822
C3	0.091	-0.753
C4	0.000	0.607
C5	1.152	1.517
C6	1.028	2.871
H7	-2.093	-1.022
H8	1.061	-1.271
H9	-1.001	1.072
H10	2.151	1.057
H11	0.040	3.353
H12	1.908	3.526

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2226	1.4844	2.4785	3.8616	4.9636	1.1251	2.2139	2.6748	4.2204	5.0884	5.9577
O2	1.2226		2.3956	3.6065	4.8962	6.0837	2.0487	2.6733	3.8961	5.0718	6.2824	7.0320
C3	1.4844	2.3956		1.3634	2.5057	3.7433	2.2012	1.0997	2.1268	2.7422	4.1062	4.6490
C4	2.4785	3.6065	1.3634		1.4678	2.4864	2.6527	2.1574	1.1033	2.1978	2.7458	3.4874
C5	3.8616	4.8962	2.5057	1.4678		1.3595	4.1204	2.7896	2.1979	1.1005	2.1459	2.1468
C6	4.9636	6.0837	3.7433	2.4864	1.3595		4.9900	4.1422	2.7116	2.1336	1.0992	1.0971
H7	1.1251	2.0487	2.2012	2.6527	4.1204	4.9900		3.1646	2.3620	4.7265	4.8673	6.0580
H8	2.2139	2.6733	1.0997	2.1574	2.7896	4.1422	3.1646		3.1212	2.5705	4.7352	4.8714
H9	2.6748	3.8961	2.1268	1.1033	2.1979	2.7116	2.3620	3.1212		3.1520	2.5070	3.8059
H10	4.2204	5.0718	2.7422	2.1978	1.1005	2.1336	4.7265	2.5705	3.1520		3.1189	2.4811
H11	5.0884	6.2824	4.1062	2.7458	2.1459	1.0992	4.8673	4.7352	2.5070	3.1189		1.8761
H12	5.9577	7.0320	4.6490	3.4874	2.1468	1.0971	6.0580	4.8714	3.8059	2.4811	1.8761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.936	C1	C3	H8	117.124
O2	C1	C3	124.208	O2	C1	H7	121.468
C3	C1	H7	114.324	C3	C4	C5	124.471
C3	C4	H9	118.756	C4	C3	H8	121.940
C4	C5	C6	123.102	C4	C5	H10	116.969
C5	C4	H9	116.773	C5	C6	H11	121.201
C5	C6	H12	121.455	C6	C5	H10	119.928
H11	C6	H12	117.344

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)