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	hartrees
Energy at 0K	-269.315495
Energy at 298.15K	-269.321056
HF Energy	-269.315495
Nuclear repulsion energy	194.437855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3115	6.70
2	A'	3207	3063	4.13
3	A'	3192	3049	5.81
4	A'	3169	3026	5.43
5	A'	3158	3016	5.79
6	A'	2901	2771	94.88
7	A'	1820	1738	423.69
8	A'	1743	1665	51.89
9	A'	1687	1611	33.96
10	A'	1468	1402	4.74
11	A'	1433	1369	0.64
12	A'	1346	1285	1.96
13	A'	1338	1278	2.22
14	A'	1281	1224	2.12
15	A'	1206	1152	31.81
16	A'	1125	1074	120.21
17	A'	974	930	4.52
18	A'	616	588	14.49
19	A'	437	418	0.94
20	A'	396	378	4.67
21	A'	158	151	6.72
22	A"	1048	1001	36.05
23	A"	1027	981	6.32
24	A"	998	953	52.39
25	A"	974	930	14.49
26	A"	881	841	10.21
27	A"	653	624	3.13
28	A"	278	265	7.49
29	A"	195	186	1.74
30	A"	92	88	3.36

Atom	x (Å)	y (Å)
C1	-1.102	-1.582
O2	-1.090	-2.788
C3	0.098	-0.739
C4	0.000	0.594
C5	1.129	1.508
C6	0.995	2.832
H7	-2.063	-1.026
H8	1.057	-1.246
H9	-0.990	1.047
H10	2.120	1.062
H11	0.017	3.301
H12	1.855	3.489

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2054	1.4669	2.4397	3.8117	4.8867	1.1109	2.1853	2.6317	4.1680	5.0097	5.8703
O2	1.2054		2.3682	3.5532	4.8350	5.9935	2.0129	2.6430	3.8359	5.0122	6.1882	6.9330
C3	1.4669	2.3682		1.3369	2.4722	3.6815	2.1807	1.0850	2.0916	2.7074	4.0406	4.5783
C4	2.4397	3.5532	1.3369		1.4527	2.4486	2.6236	2.1227	1.0890	2.1706	2.7066	3.4380
C5	3.8117	4.8350	2.4722	1.4527		1.3305	4.0762	2.7553	2.1693	1.0858	2.1099	2.1096
C6	4.8867	5.9935	3.6815	2.4486	1.3305		4.9229	4.0785	2.6696	2.0965	1.0847	1.0824
H7	1.1109	2.0129	2.1807	2.6236	4.0762	4.9229		3.1286	2.3342	4.6753	4.8009	5.9782
H8	2.1853	2.6430	1.0850	2.1227	2.7553	4.0785	3.1286		3.0745	2.5413	4.6647	4.8020
H9	2.6317	3.8359	2.0916	1.0890	2.1693	2.6696	2.3342	3.0745		3.1100	2.4687	3.7496
H10	4.1680	5.0122	2.7074	2.1706	1.0858	2.0965	4.6753	2.5413	3.1100		3.0711	2.4410
H11	5.0097	6.1882	4.0406	2.7066	2.1099	1.0847	4.8009	4.6647	2.4687	3.0711		1.8477
H12	5.8703	6.9330	4.5783	3.4380	2.1096	1.0824	5.9782	4.8020	3.7496	2.4410	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.882	C1	C3	H8	117.024
O2	C1	C3	124.517	O2	C1	H7	120.633
C3	C1	H7	114.850	C3	C4	C5	124.761
C3	C4	H9	118.776	C4	C3	H8	122.094
C4	C5	C6	123.174	C4	C5	H10	116.794
C5	C4	H9	116.463	C5	C6	H11	121.428
C5	C6	H12	121.588	C6	C5	H10	120.032
H11	C6	H12	116.984

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/TZVP

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	0.067
2	O	-0.290
3	C	-0.071
4	C	-0.131
5	C	-0.091
6	C	-0.282
7	H	0.063
8	H	0.162
9	H	0.151
10	H	0.148
11	H	0.137
12	H	0.138

	x	y	z	Total
	0.907	3.984	0.000	4.085
CHELPG
AIM
ESP

	x	y	z
x	8.459	2.539	0.000
y	2.539	17.689	0.000
z	0.000	0.000	5.073

<r²>	240.776
(<r²>)^1/2	15.517

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)