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	hartrees
Energy at 0K	-265.556556
Energy at 298.15K	-265.561536
HF Energy	-265.556556
Nuclear repulsion energy	189.237205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3185	0.44
2	A'	3381	3089	0.31
3	A'	3376	3085	8.19
4	A'	3355	3065	4.15
5	A'	3330	3042	45.66
6	A'	3053	2789	54.64
7	A'	1748	1597	1.35
8	A'	1718	1570	62.05
9	A'	1703	1556	17.00
10	A'	1519	1387	1.23
11	A'	1433	1310	2.18
12	A'	1367	1249	4.20
13	A'	1357	1240	0.15
14	A'	1298	1186	1.97
15	A'	1220	1114	2.67
16	A'	1103	1008	87.22
17	A'	991	905	2.37
18	A'	583	533	5.21
19	A'	426	389	0.28
20	A'	371	339	1.83
21	A'	144	132	1.61
22	A"	1088	994	23.45
23	A"	1028	939	2.81
24	A"	943	861	1.53
25	A"	939	858	17.60
26	A"	857	783	3.48
27	A"	653	597	0.79
28	A"	266	243	2.60
29	A"	204	186	0.47
30	A"	91	83	0.45

Atom	x (Å)	y (Å)
C1	-1.142	-1.615
O2	-1.130	-2.885
C3	0.087	-0.739
C4	0.000	0.627
C5	1.159	1.539
C6	1.049	2.892
H7	-2.104	-1.010
H8	1.073	-1.241
H9	-1.004	1.097
H10	2.159	1.067
H11	0.065	3.391
H12	1.936	3.547

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2694	1.5095	2.5163	3.9048	5.0119	1.1367	2.2465	2.7160	4.2534	5.1497	6.0104
O2	1.2694		2.4666	3.6888	4.9811	6.1742	2.1130	2.7486	3.9839	5.1410	6.3883	7.1252
C3	1.5095	2.4666		1.3686	2.5181	3.7567	2.2077	1.1062	2.1356	2.7485	4.1301	4.6681
C4	2.5163	3.6888	1.3686		1.4752	2.4965	2.6656	2.1537	1.1083	2.2035	2.7649	3.5037
C5	3.9048	4.9811	2.5181	1.4752		1.3575	4.1407	2.7813	2.2073	1.1062	2.1509	2.1529
C6	5.0119	6.1742	3.7567	2.4965	1.3575		5.0166	4.1331	2.7267	2.1370	1.1032	1.1025
H7	1.1367	2.1130	2.2077	2.6656	4.1407	5.0166		3.1853	2.3770	4.7419	4.9061	6.0898
H8	2.2465	2.7486	1.1062	2.1537	2.7813	4.1331	3.1853		3.1268	2.5502	4.7401	4.8651
H9	2.7160	3.9839	2.1356	1.1083	2.2073	2.7267	2.3770	3.1268		3.1628	2.5303	3.8264
H10	4.2534	5.1410	2.7485	2.2035	1.1062	2.1370	4.7419	2.5502	3.1628		3.1289	2.4908
H11	5.1497	6.3883	4.1301	2.7649	2.1509	1.1032	4.9061	4.7401	2.5303	3.1289		1.8774
H12	6.0104	7.1252	4.6681	3.5037	2.1529	1.1025	6.0898	4.8651	3.8264	2.4908	1.8774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.843	C1	C3	H8	117.551
O2	C1	C3	124.930	O2	C1	H7	122.749
C3	C1	H7	112.321	C3	C4	C5	124.574
C3	C4	H9	118.754	C4	C3	H8	120.605
C4	C5	C6	123.554	C4	C5	H10	116.484
C5	C4	H9	116.672	C5	C6	H11	121.530
C5	C6	H12	121.787	C6	C5	H10	119.962
H11	C6	H12	116.683

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBE/STO-3G

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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Number	Element	Mulliken
1	C	0.053
2	O	-0.151
3	C	-0.096
4	C	-0.072
5	C	-0.083
6	C	-0.153
7	H	0.057
8	H	0.090
9	H	0.088
10	H	0.090
11	H	0.088
12	H	0.090

	x	y	z	Total
	0.570	2.244	0.000	2.315
CHELPG
AIM
ESP

	x	y	z
x	5.108	2.643	0.000
y	2.643	12.287	0.000
z	0.000	0.000	1.116

<r²>	250.003
(<r²>)^1/2	15.811

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)