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	hartrees
Energy at 0K	-268.853244
Energy at 298.15K	-268.845792
HF Energy	-267.648992
Nuclear repulsion energy	194.895277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3408	3408	14.50	102.55	0.60	0.75
2	A'	3360	3360	6.59	82.05	0.34	0.51
3	A'	3343	3343	6.76	57.97	0.27	0.43
4	A'	3323	3323	16.33	92.87	0.17	0.28
5	A'	3317	3317	3.12	13.95	0.64	0.78
6	A'	3127	3127	99.66	77.68	0.31	0.47
7	A'	1997	1997	551.76	233.07	0.36	0.53
8	A'	1887	1887	41.76	899.79	0.30	0.46
9	A'	1814	1814	27.42	6.97	0.55	0.71
10	A'	1580	1580	4.06	45.64	0.39	0.56
11	A'	1540	1540	3.63	2.79	0.47	0.64
12	A'	1435	1435	2.93	2.55	0.22	0.36
13	A'	1431	1431	3.56	77.83	0.32	0.49
14	A'	1366	1366	1.04	16.71	0.49	0.65
15	A'	1280	1280	51.08	142.26	0.43	0.60
16	A'	1191	1191	103.53	6.88	0.54	0.70
17	A'	1028	1028	3.63	5.57	0.44	0.61
18	A'	643	643	20.20	0.16	0.53	0.69
19	A'	457	457	0.85	5.50	0.21	0.35
20	A'	413	413	5.65	3.40	0.46	0.63
21	A'	163	163	8.04	1.13	0.63	0.77
22	A"	1151	1151	25.40	3.35	0.75	0.86
23	A"	1131	1131	24.20	15.75	0.75	0.86
24	A"	1099	1099	23.34	4.59	0.75	0.86
25	A"	1078	1078	27.11	3.30	0.75	0.86
26	A"	958	958	8.97	19.74	0.75	0.86
27	A"	706	706	2.54	5.00	0.75	0.86
28	A"	297	297	9.26	0.46	0.75	0.86
29	A"	211	211	1.91	0.03	0.75	0.86
30	A"	100	100	4.94	1.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	-1.125	-1.580
O2	-1.112	-2.767
C3	0.085	-0.737
C4	0.000	0.590
C5	1.149	1.500
C6	1.030	2.819
H7	-2.077	-1.030
H8	1.032	-1.254
H9	-0.977	1.055
H10	2.128	1.045
H11	0.066	3.304
H12	1.893	3.464

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1869	1.4747	2.4448	3.8284	4.8993	1.0991	2.1817	2.6389	4.1800	5.0278	5.8787
O2	1.1869		2.3563	3.5366	4.8285	5.9831	1.9870	2.6241	3.8239	5.0025	6.1846	6.9182
C3	1.4747	2.3563		1.3302	2.4770	3.6802	2.1813	1.0787	2.0827	2.7109	4.0417	4.5743
C4	2.4448	3.5366	1.3302		1.4650	2.4557	2.6341	2.1129	1.0816	2.1756	2.7149	3.4417
C5	3.8284	4.8285	2.4770	1.4650		1.3250	4.0991	2.7558	2.1716	1.0795	2.1044	2.1011
C6	4.8993	5.9831	3.6802	2.4557	1.3250		4.9469	4.0730	2.6728	2.0864	1.0792	1.0774
H7	1.0991	1.9870	2.1813	2.6341	4.0991	4.9469		3.1167	2.3569	4.6885	4.8352	5.9968
H8	2.1817	2.6241	1.0787	2.1129	2.7558	4.0730	3.1167		3.0598	2.5463	4.6592	4.7960
H9	2.6389	3.8239	2.0827	1.0816	2.1716	2.6728	2.3569	3.0598		3.1045	2.4799	3.7477
H10	4.1800	5.0025	2.7109	2.1756	1.0795	2.0864	4.6885	2.5463	3.1045		3.0586	2.4308
H11	5.0278	6.1846	4.0417	2.7149	2.1044	1.0792	4.8352	4.6592	2.4799	3.0586		1.8341
H12	5.8787	6.9182	4.5743	3.4417	2.1011	1.0774	5.9968	4.7960	3.7477	2.4308	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.208	C1	C3	H8	116.538
O2	C1	C3	124.213	O2	C1	H7	120.684
C3	C1	H7	115.103	C3	C4	C5	124.718
C3	C4	H9	119.072	C4	C3	H8	122.254
C4	C5	C6	123.246	C4	C5	H10	116.711
C5	C4	H9	116.211	C5	C6	H11	121.829
C5	C6	H12	121.645	C6	C5	H10	120.043
H11	C6	H12	116.526

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)