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	hartrees
Energy at 0K	-269.213506
Energy at 298.15K	-269.218934
HF Energy	-269.213506
Nuclear repulsion energy	193.070377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3175	17.95
2	A'	3109	3109	16.80
3	A'	3093	3093	10.70
4	A'	3083	3083	17.36
5	A'	3065	3065	9.05
6	A'	2772	2772	152.96
7	A'	1712	1712	315.56
8	A'	1649	1649	64.08
9	A'	1608	1608	22.70
10	A'	1435	1435	4.66
11	A'	1391	1391	0.30
12	A'	1308	1308	0.90
13	A'	1296	1296	2.78
14	A'	1248	1248	2.01
15	A'	1179	1179	23.31
16	A'	1103	1103	113.12
17	A'	954	954	4.86
18	A'	595	595	15.44
19	A'	426	426	0.70
20	A'	381	381	3.98
21	A'	146	146	5.00
22	A"	1024	1024	48.24
23	A"	986	986	4.23
24	A"	952	952	8.66
25	A"	907	907	34.07
26	A"	851	851	7.93
27	A"	634	634	2.62
28	A"	277	277	6.59
29	A"	210	210	1.20
30	A"	92	92	1.94

Atom	x (Å)	y (Å)
C1	-1.098	-1.598
O2	-1.083	-2.817
C3	0.095	-0.746
C4	0.000	0.607
C5	1.123	1.518
C6	0.994	2.859
H7	-2.069	-1.036
H8	1.062	-1.252
H9	-0.998	1.057
H10	2.121	1.073
H11	0.013	3.336
H12	1.860	3.518

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2193	1.4659	2.4630	3.8264	4.9237	1.1214	2.1875	2.6569	4.1826	5.0573	5.9096
O2	1.2193		2.3823	3.5910	4.8639	6.0444	2.0356	2.6548	3.8751	5.0394	6.2498	6.9853
C3	1.4659	2.3823		1.3563	2.4866	3.7160	2.1829	1.0915	2.1087	2.7227	4.0830	4.6152
C4	2.4630	3.5910	1.3563		1.4460	2.4621	2.6417	2.1410	1.0950	2.1713	2.7293	3.4547
C5	3.8264	4.8639	2.4866	1.4460		1.3478	4.0877	2.7710	2.1704	1.0925	2.1302	2.1317
C6	4.9237	6.0444	3.7160	2.4621	1.3478		4.9550	4.1125	2.6860	2.1124	1.0904	1.0882
H7	1.1214	2.0356	2.1829	2.6417	4.0877	4.9550		3.1380	2.3511	4.6903	4.8422	6.0145
H8	2.1875	2.6548	1.0915	2.1410	2.7710	4.1125	3.1380		3.0948	2.5551	4.7068	4.8369
H9	2.6569	3.8751	2.1087	1.0950	2.1704	2.6860	2.3511	3.0948		3.1188	2.4929	3.7714
H10	4.1826	5.0394	2.7227	2.1713	1.0925	2.1124	4.6903	2.5551	3.1188		3.0927	2.4592
H11	5.0573	6.2498	4.0830	2.7293	2.1302	1.0904	4.8422	4.7068	2.4929	3.0927		1.8559
H12	5.9096	6.9853	4.6152	3.4547	2.1317	1.0882	6.0145	4.8369	3.7714	2.4592	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.510	C1	C3	H8	116.848
O2	C1	C3	124.803	O2	C1	H7	120.781
C3	C1	H7	114.415	C3	C4	C5	125.049
C3	C4	H9	118.298	C4	C3	H8	121.642
C4	C5	C6	123.550	C4	C5	H10	116.907
C5	C4	H9	116.653	C5	C6	H11	121.420
C5	C6	H12	121.747	C6	C5	H10	119.543
H11	C6	H12	116.833

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B97D3/6-311G*

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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Number	Element	Mulliken
1	C	0.093
2	O	-0.292
3	C	-0.222
4	C	-0.156
5	C	-0.149
6	C	-0.396
7	H	0.130
8	H	0.193
9	H	0.189
10	H	0.189
11	H	0.207
12	H	0.214

	x	y	z	Total
	1.087	3.907	0.000	4.055
CHELPG
AIM
ESP

	x	y	z
x	8.961	3.224	0.000
y	3.224	18.195	0.000
z	0.000	0.000	3.947

<r²>	243.707
(<r²>)^1/2	15.611

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)