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	hartrees
Energy at 0K	-269.229387
Energy at 298.15K	-269.234933
HF Energy	-269.229387
Nuclear repulsion energy	193.885821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3281	9.10
2	A'	3225	3225	4.56
3	A'	3208	3208	7.49
4	A'	3186	3186	6.77
5	A'	3171	3171	7.67
6	A'	2908	2908	107.07
7	A'	1847	1847	359.78
8	A'	1763	1763	47.35
9	A'	1704	1704	26.12
10	A'	1474	1474	3.77
11	A'	1438	1438	1.21
12	A'	1346	1346	2.88
13	A'	1340	1340	2.16
14	A'	1280	1280	3.07
15	A'	1209	1209	28.55
16	A'	1137	1137	110.15
17	A'	976	976	4.78
18	A'	611	611	15.24
19	A'	437	437	0.75
20	A'	392	392	4.47
21	A'	156	156	6.36
22	A"	1054	1054	28.85
23	A"	1031	1031	7.50
24	A"	998	998	31.17
25	A"	973	973	24.53
26	A"	881	881	7.35
27	A"	654	654	1.82
28	A"	278	278	6.74
29	A"	202	202	1.40
30	A"	96	96	3.21

Atom	x (Å)	y (Å)
C1	-1.103	-1.586
O2	-1.089	-2.797
C3	0.099	-0.742
C4	0.000	0.596
C5	1.131	1.512
C6	0.993	2.841
H7	-2.064	-1.024
H8	1.061	-1.249
H9	-0.993	1.049
H10	2.123	1.067
H11	0.012	3.308
H12	1.853	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2114	1.4692	2.4452	3.8198	4.8981	1.1133	2.1903	2.6373	4.1773	5.0196	5.8845
O2	1.2114		2.3741	3.5640	4.8478	6.0104	2.0235	2.6495	3.8475	5.0253	6.2040	6.9527
C3	1.4692	2.3741		1.3421	2.4793	3.6928	2.1823	1.0870	2.0980	2.7147	4.0513	4.5924
C4	2.4452	3.5640	1.3421		1.4554	2.4546	2.6245	2.1286	1.0912	2.1750	2.7120	3.4464
C5	3.8198	4.8478	2.4793	1.4554		1.3356	4.0798	2.7624	2.1736	1.0879	2.1158	2.1168
C6	4.8981	6.0104	3.6928	2.4546	1.3356		4.9284	4.0905	2.6748	2.1033	1.0867	1.0845
H7	1.1133	2.0235	2.1823	2.6245	4.0798	4.9284		3.1335	2.3340	4.6811	4.8044	5.9861
H8	2.1903	2.6495	1.0870	2.1286	2.7624	4.0905	3.1335		3.0821	2.5482	4.6764	4.8171
H9	2.6373	3.8475	2.0980	1.0912	2.1736	2.6748	2.3340	3.0821		3.1163	2.4725	3.7569
H10	4.1773	5.0253	2.7147	2.1750	1.0879	2.1033	4.6811	2.5482	3.1163		3.0790	2.4504
H11	5.0196	6.2040	4.0513	2.7120	2.1158	1.0867	4.8044	4.6764	2.4725	3.0790		1.8506
H12	5.8845	6.9527	4.5924	3.4464	2.1168	1.0845	5.9861	4.8171	3.7569	2.4504	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.800	C1	C3	H8	117.149
O2	C1	C3	124.382	O2	C1	H7	120.965
C3	C1	H7	114.653	C3	C4	C5	124.763
C3	C4	H9	118.771	C4	C3	H8	122.051
C4	C5	C6	123.098	C4	C5	H10	116.821
C5	C4	H9	116.466	C5	C6	H11	121.386
C5	C6	H12	121.679	C6	C5	H10	120.081
H11	C6	H12	116.935

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/6-31G**

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	0.278
2	O	-0.431
3	C	-0.171
4	C	-0.081
5	C	-0.068
6	C	-0.288
7	H	0.082
8	H	0.142
9	H	0.127
10	H	0.132
11	H	0.134
12	H	0.143

	x	y	z	Total
	0.917	3.831	0.000	3.939
CHELPG
AIM
ESP

	x	y	z
x	7.948	2.475	0.000
y	2.475	16.534	0.000
z	0.000	0.000	3.170

<r²>	241.288
(<r²>)^1/2	15.533

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)