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	hartrees
Energy at 0K	-268.644021
Energy at 298.15K	-268.649477
HF Energy	-267.715848
Nuclear repulsion energy	192.995967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3106	11.09
2	A'	3197	3050	5.46
3	A'	3181	3035	6.05
4	A'	3161	3016	8.03
5	A'	3153	3008	5.93
6	A'	2931	2797	99.27
7	A'	1797	1714	286.93
8	A'	1731	1651	10.95
9	A'	1663	1587	11.50
10	A'	1468	1401	2.88
11	A'	1431	1365	1.72
12	A'	1329	1268	2.37
13	A'	1325	1264	2.69
14	A'	1268	1210	0.87
15	A'	1198	1143	26.76
16	A'	1122	1071	80.23
17	A'	965	921	2.32
18	A'	602	574	12.44
19	A'	430	410	0.76
20	A'	383	366	4.26
21	A'	149	142	5.62
22	A"	1039	991	38.91
23	A"	1020	973	20.17
24	A"	983	938	3.33
25	A"	928	886	32.93
26	A"	847	808	5.97
27	A"	637	608	2.58
28	A"	272	259	7.74
29	A"	187	178	1.41
30	A"	89	85	2.85

Atom	x (Å)	y (Å)
C1	-1.125	-1.591
O2	-1.109	-2.802
C3	0.091	-0.744
C4	0.000	0.601
C5	1.149	1.511
C6	1.023	2.850
H7	-2.083	-1.025
H8	1.049	-1.260
H9	-0.990	1.063
H10	2.138	1.055
H11	0.045	3.326
H12	1.892	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2117	1.4812	2.4635	3.8457	4.9328	1.1126	2.1991	2.6569	4.2007	5.0535	5.9190
O2	1.2117		2.3823	3.5795	4.8686	6.0410	2.0262	2.6528	3.8669	5.0421	6.2356	6.9821
C3	1.4812	2.3823		1.3484	2.4912	3.7132	2.1920	1.0885	2.1055	2.7255	4.0703	4.6125
C4	2.4635	3.5795	1.3484		1.4655	2.4707	2.6429	2.1365	1.0922	2.1856	2.7251	3.4633
C5	3.8457	4.8686	2.4912	1.4655		1.3447	4.1084	2.7730	2.1849	1.0894	2.1242	2.1251
C6	4.9328	6.0410	3.7132	2.4707	1.3447		4.9666	4.1102	2.6917	2.1130	1.0882	1.0861
H7	1.1126	2.0262	2.1920	2.6429	4.1084	4.9666		3.1413	2.3572	4.7060	4.8435	6.0247
H8	2.1991	2.6528	1.0885	2.1365	2.7730	4.1102	3.1413		3.0909	2.5584	4.6947	4.8362
H9	2.6569	3.8669	2.1055	1.0922	2.1849	2.6917	2.3572	3.0909		3.1277	2.4880	3.7752
H10	4.2007	5.0421	2.7255	2.1856	1.0894	2.1130	4.7060	2.5584	3.1277		3.0885	2.4595
H11	5.0535	6.2356	4.0703	2.7251	2.1242	1.0882	4.8435	4.6947	2.4880	3.0885		1.8555
H12	5.9190	6.9821	4.6125	3.4633	2.1251	1.0861	6.0247	4.8362	3.7752	2.4595	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.988	C1	C3	H8	116.867
O2	C1	C3	124.109	O2	C1	H7	121.268
C3	C1	H7	114.623	C3	C4	C5	124.533
C3	C4	H9	118.872	C4	C3	H8	122.145
C4	C5	C6	123.033	C4	C5	H10	116.858
C5	C4	H9	116.595	C5	C6	H11	121.286
C5	C6	H12	121.548	C6	C5	H10	120.110
H11	C6	H12	117.166

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)