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	hartrees
Energy at 0K	-268.339748
Energy at 298.15K	-268.345411
HF Energy	-267.651188
Nuclear repulsion energy	194.498665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3123	10.30
2	A'	3316	3070	3.97
3	A'	3298	3053	5.20
4	A'	3283	3040	8.57
5	A'	3268	3026	6.24
6	A'	3076	2848	89.02
7	A'	1918	1776	374.33
8	A'	1840	1703	23.97
9	A'	1769	1638	15.05
10	A'	1542	1428	3.45
11	A'	1501	1389	2.21
12	A'	1403	1299	2.87
13	A'	1397	1294	2.75
14	A'	1339	1239	1.31
15	A'	1261	1167	34.73
16	A'	1184	1096	91.06
17	A'	1013	938	3.91
18	A'	629	583	16.51
19	A'	450	417	0.77
20	A'	403	373	5.28
21	A'	158	146	6.98
22	A"	1104	1022	37.85
23	A"	1083	1003	17.55
24	A"	1052	974	12.70
25	A"	1025	949	34.61
26	A"	919	851	8.35
27	A"	682	631	2.52
28	A"	286	265	8.56
29	A"	202	187	1.84
30	A"	96	89	4.18

Atom	x (Å)	y (Å)
C1	-1.120	-1.574
O2	-1.105	-2.780
C3	0.087	-0.737
C4	0.000	0.595
C5	1.143	1.499
C6	1.022	2.823
H7	-2.074	-1.024
H8	1.037	-1.253
H9	-0.981	1.058
H10	2.125	1.045
H11	0.054	3.305
H12	1.884	3.471

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2061	1.4683	2.4407	3.8160	4.8906	1.1021	2.1802	2.6360	4.1696	5.0180	5.8717
O2	1.2061		2.3649	3.5509	4.8332	5.9928	2.0063	2.6301	3.8403	5.0057	6.1941	6.9289
C3	1.4683	2.3649		1.3345	2.4728	3.6806	2.1801	1.0811	2.0886	2.7072	4.0418	4.5759
C4	2.4407	3.5509	1.3345		1.4573	2.4512	2.6311	2.1186	1.0847	2.1722	2.7105	3.4386
C5	3.8160	4.8332	2.4728	1.4573		1.3296	4.0884	2.7537	2.1689	1.0821	2.1087	2.1070
C6	4.8906	5.9928	3.6806	2.4512	1.3296		4.9379	4.0757	2.6690	2.0929	1.0808	1.0788
H7	1.1021	2.0063	2.1801	2.6311	4.0884	4.9379		3.1197	2.3518	4.6812	4.8235	5.9895
H8	2.1802	2.6301	1.0811	2.1186	2.7537	4.0757	3.1197		3.0679	2.5421	4.6623	4.7994
H9	2.6360	3.8403	2.0886	1.0847	2.1689	2.6690	2.3518	3.0679		3.1059	2.4734	3.7455
H10	4.1696	5.0057	2.7072	2.1722	1.0821	2.0929	4.6812	2.5421	3.1059		3.0655	2.4387
H11	5.0180	6.1941	4.0418	2.7105	2.1087	1.0808	4.8235	4.6623	2.4734	3.0655		1.8373
H12	5.8717	6.9289	4.5759	3.4386	2.1070	1.0788	5.9895	4.7994	3.7455	2.4387	1.8373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.032	C1	C3	H8	116.744
O2	C1	C3	124.038	O2	C1	H7	120.677
C3	C1	H7	115.285	C3	C4	C5	124.618
C3	C4	H9	119.025	C4	C3	H8	122.225
C4	C5	C6	123.110	C4	C5	H10	116.832
C5	C4	H9	116.357	C5	C6	H11	121.708
C5	C6	H12	121.705	C6	C5	H10	120.058
H11	C6	H12	116.587

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CISD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)