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	hartrees
Energy at 0K	-268.594892
Energy at 298.15K	-268.600624
HF Energy	-267.747363
Nuclear repulsion energy	195.578049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3100	5.13
2	A'	3306	3048	2.47
3	A'	3291	3034	3.85
4	A'	3269	3013	6.02
5	A'	3265	3010	1.28
6	A'	3064	2824	67.38
7	A'	1911	1761	475.55
8	A'	1819	1677	31.49
9	A'	1749	1613	27.26
10	A'	1529	1409	4.31
11	A'	1488	1372	0.98
12	A'	1389	1281	2.46
13	A'	1384	1276	2.40
14	A'	1323	1220	1.37
15	A'	1250	1152	43.99
16	A'	1170	1078	96.71
17	A'	1004	925	3.03
18	A'	627	578	16.42
19	A'	448	413	0.90
20	A'	402	371	4.77
21	A'	158	146	7.63
22	A"	1112	1025	32.05
23	A"	1097	1011	16.33
24	A"	1063	980	28.37
25	A"	1039	958	21.77
26	A"	936	863	8.60
27	A"	691	637	3.17
28	A"	294	271	8.81
29	A"	207	191	2.26
30	A"	97	89	4.08

Atom	x (Å)	y (Å)
C1	-1.109	-1.571
O2	-1.097	-2.764
C3	0.094	-0.735
C4	0.000	0.589
C5	1.135	1.496
C6	1.006	2.812
H7	-2.057	-1.020
H8	1.042	-1.243
H9	-0.979	1.042
H10	2.114	1.049
H11	0.038	3.280
H12	1.861	3.460

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.1928	1.4647	2.4283	3.7999	4.8668	1.0972	2.1750	2.6165	4.1537	4.9847	5.8425
O2	1.1928		2.3526	3.5281	4.8089	5.9595	1.9911	2.6240	3.8078	4.9852	6.1494	6.8913
C3	1.4647	2.3526		1.3277	2.4616	3.6627	2.1698	1.0753	2.0759	2.6953	4.0152	4.5523
C4	2.4283	3.5281	1.3277		1.4524	2.4399	2.6115	2.1079	1.0786	2.1634	2.6908	3.4214
C5	3.7999	4.8089	2.4616	1.4524		1.3228	4.0638	2.7406	2.1619	1.0760	2.0942	2.0945
C6	4.8668	5.9595	3.6627	2.4399	1.3228		4.9056	4.0558	2.6596	2.0821	1.0748	1.0730
H7	1.0972	1.9911	2.1698	2.6115	4.0638	4.9056		3.1067	2.3265	4.6560	4.7827	5.9515
H8	2.1750	2.6240	1.0753	2.1079	2.7406	4.0558	3.1067		3.0505	2.5312	4.6331	4.7744
H9	2.6165	3.8078	2.0759	1.0786	2.1619	2.6596	2.3265	3.0505		3.0929	2.4581	3.7301
H10	4.1537	4.9852	2.6953	2.1634	1.0760	2.0821	4.6560	2.5312	3.0929		3.0468	2.4240
H11	4.9847	6.1494	4.0152	2.6908	2.0942	1.0748	4.7827	4.6331	2.4581	3.0468		1.8319
H12	5.8425	6.8913	4.5523	3.4214	2.0945	1.0730	5.9515	4.7744	3.7301	2.4240	1.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.751	C1	C3	H8	116.980
O2	C1	C3	124.253	O2	C1	H7	120.741
C3	C1	H7	115.005	C3	C4	C5	124.556
C3	C4	H9	118.878	C4	C3	H8	122.269
C4	C5	C6	123.022	C4	C5	H10	116.884
C5	C4	H9	116.566	C5	C6	H11	121.379
C5	C6	H12	121.558	C6	C5	H10	120.094
H11	C6	H12	117.062

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CISD/6-311+G(3df,2p)

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: CISD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)