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	hartrees
Energy at 0K	-269.182847
Energy at 298.15K	-269.188439
HF Energy	-269.182847
Nuclear repulsion energy	192.181271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3301	20.36
2	A'	3240	3240	8.27
3	A'	3224	3224	12.91
4	A'	3191	3191	11.67
5	A'	3189	3189	8.17
6	A'	3001	3001	98.57
7	A'	1750	1750	146.67
8	A'	1728	1728	311.66
9	A'	1674	1674	0.73
10	A'	1491	1491	12.12
11	A'	1441	1441	2.21
12	A'	1360	1360	1.16
13	A'	1342	1342	3.01
14	A'	1303	1303	0.99
15	A'	1227	1227	24.79
16	A'	1148	1148	101.75
17	A'	987	987	9.18
18	A'	611	611	16.16
19	A'	439	439	0.81
20	A'	391	391	6.50
21	A'	156	156	7.24
22	A"	1064	1064	38.11
23	A"	1045	1045	74.04
24	A"	1027	1027	49.64
25	A"	1001	1001	1.92
26	A"	912	912	10.24
27	A"	667	667	3.82
28	A"	282	282	11.87
29	A"	210	210	1.89
30	A"	100	100	4.55

Atom	x (Å)	y (Å)
C1	-1.144	-1.569
O2	-1.143	-2.812
C3	0.073	-0.742
C4	0.000	0.611
C5	1.165	1.497
C6	1.071	2.844
H7	-2.099	-1.008
H8	1.025	-1.267
H9	-0.980	1.091
H10	2.144	1.022
H11	0.108	3.348
H12	1.954	3.474

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2431	1.4718	2.4622	3.8393	4.9378	1.1070	2.1908	2.6659	4.1867	5.0740	5.9191
O2	1.2431		2.4010	3.6091	4.8893	6.0741	2.0416	2.6633	3.9073	5.0507	6.2860	7.0081
C3	1.4718	2.4010		1.3553	2.4920	3.7223	2.1880	1.0870	2.1149	2.7206	4.0904	4.6170
C4	2.4622	3.6091	1.3553		1.4644	2.4764	2.6504	2.1393	1.0915	2.1833	2.7391	3.4665
C5	3.8393	4.8893	2.4920	1.4644		1.3495	4.1148	2.7677	2.1835	1.0882	2.1314	2.1281
C6	4.9378	6.0741	3.7223	2.4764	1.3495		4.9882	4.1106	2.6976	2.1143	1.0874	1.0849
H7	1.1070	2.0416	2.1880	2.6504	4.1148	4.9882		3.1347	2.3790	4.7034	4.8828	6.0426
H8	2.1908	2.6633	1.0870	2.1393	2.7677	4.1106	3.1347		3.0956	2.5474	4.7049	4.8308
H9	2.6659	3.9073	2.1149	1.0915	2.1835	2.6976	2.3790	3.0956		3.1250	2.5048	3.7796
H10	4.1867	5.0507	2.7206	2.1833	1.0882	2.1143	4.7034	2.5474	3.1250		3.0915	2.4595
H11	5.0740	6.2860	4.0904	2.7391	2.1314	1.0874	4.8828	4.7049	2.5048	3.0915		1.8507
H12	5.9191	7.0081	4.6170	3.4665	2.1281	1.0849	6.0426	4.8308	3.7796	2.4595	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.083	C1	C3	H8	116.985
O2	C1	C3	124.134	O2	C1	H7	120.509
C3	C1	H7	115.357	C3	C4	C5	124.163
C3	C4	H9	119.226	C4	C3	H8	121.933
C4	C5	C6	123.254	C4	C5	H10	116.824
C5	C4	H9	116.611	C5	C6	H11	121.632
C5	C6	H12	121.518	C6	C5	H10	119.922
H11	C6	H12	116.850

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/SDD

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	-0.049
2	O	-0.249
3	C	-0.237
4	C	-0.147
5	C	-0.074
6	C	-0.529
7	H	0.157
8	H	0.255
9	H	0.216
10	H	0.223
11	H	0.211
12	H	0.221

	x	y	z	Total
	0.947	4.460	0.000	4.560
CHELPG
AIM
ESP

	x	y	z
x	7.435	2.892	0.000
y	2.892	17.276	0.000
z	0.000	0.000	3.370

<r²>	245.867
(<r²>)^1/2	15.680

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)