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	hartrees
Energy at 0K	-268.691867
Energy at 298.15K	-268.697404
HF Energy	-267.678620
Nuclear repulsion energy	193.664222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3113	6.23
2	A'	3227	3057	2.92
3	A'	3211	3042	4.40
4	A'	3193	3025	4.48
5	A'	3182	3014	4.35
6	A'	2955	2799	79.14
7	A'	1812	1716	283.79
8	A'	1742	1651	17.02
9	A'	1676	1588	12.10
10	A'	1477	1399	2.97
11	A'	1442	1366	1.06
12	A'	1342	1271	2.70
13	A'	1335	1265	2.02
14	A'	1275	1208	1.41
15	A'	1205	1142	27.84
16	A'	1129	1070	82.09
17	A'	970	919	2.77
18	A'	600	568	12.30
19	A'	431	408	0.71
20	A'	382	362	3.97
21	A'	149	141	5.76
22	A"	1068	1012	32.15
23	A"	1044	989	8.56
24	A"	1017	964	4.95
25	A"	972	921	27.98
26	A"	887	840	5.50
27	A"	662	627	1.84
28	A"	281	267	6.25
29	A"	202	192	1.56
30	A"	94	89	3.25

Atom	x (Å)	y (Å)
C1	-1.108	-1.590
O2	-1.094	-2.800
C3	0.100	-0.743
C4	0.000	0.596
C5	1.135	1.514
C6	0.998	2.846
H7	-2.064	-1.027
H8	1.058	-1.252
H9	-0.990	1.049
H10	2.125	1.067
H11	0.018	3.313
H12	1.856	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2104	1.4748	2.4503	3.8291	4.9096	1.1094	2.1918	2.6411	4.1844	5.0297	5.8948
O2	1.2104		2.3783	3.5677	4.8557	6.0205	2.0207	2.6506	3.8502	5.0315	6.2127	6.9618
C3	1.4748	2.3783		1.3426	2.4830	3.6992	2.1824	1.0852	2.0974	2.7162	4.0562	4.5976
C4	2.4503	3.5677	1.3426		1.4597	2.4610	2.6258	2.1297	1.0890	2.1765	2.7165	3.4515
C5	3.8291	4.8557	2.4830	1.4597		1.3386	4.0854	2.7675	2.1755	1.0862	2.1167	2.1185
C6	4.9096	6.0205	3.6992	2.4610	1.3386		4.9369	4.0985	2.6797	2.1055	1.0848	1.0828
H7	1.1094	2.0207	2.1824	2.6258	4.0854	4.9369		3.1301	2.3373	4.6833	4.8135	5.9929
H8	2.1918	2.6506	1.0852	2.1297	2.7675	4.0985	3.1301		3.0808	2.5533	4.6817	4.8249
H9	2.6411	3.8502	2.0974	1.0890	2.1755	2.6797	2.3373	3.0808		3.1153	2.4782	3.7601
H10	4.1844	5.0315	2.7162	2.1765	1.0862	2.1055	4.6833	2.5533	3.1153		3.0786	2.4537
H11	5.0297	6.2127	4.0562	2.7165	2.1167	1.0848	4.8135	4.6817	2.4782	3.0786		1.8474
H12	5.8948	6.9618	4.5976	3.4515	2.1185	1.0828	5.9929	4.8249	3.7601	2.4537	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.773	C1	C3	H8	116.962
O2	C1	C3	124.385	O2	C1	H7	121.111
C3	C1	H7	114.504	C3	C4	C5	124.708
C3	C4	H9	118.839	C4	C3	H8	122.265
C4	C5	C6	123.092	C4	C5	H10	116.741
C5	C4	H9	116.453	C5	C6	H11	121.367
C5	C6	H12	121.711	C6	C5	H10	120.166
H11	C6	H12	116.921

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)