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	hartrees
Energy at 0K	-269.241958
Energy at 298.15K	-269.247512
HF Energy	-269.241958
Nuclear repulsion energy	194.237513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3269	7.20
2	A'	3212	3212	4.35
3	A'	3196	3196	6.38
4	A'	3175	3175	6.00
5	A'	3159	3159	6.63
6	A'	2883	2883	99.82
7	A'	1844	1844	351.48
8	A'	1749	1749	51.17
9	A'	1693	1693	27.50
10	A'	1466	1466	3.99
11	A'	1432	1432	1.19
12	A'	1340	1340	2.94
13	A'	1332	1332	1.81
14	A'	1271	1271	2.54
15	A'	1202	1202	28.20
16	A'	1127	1127	108.24
17	A'	970	970	4.36
18	A'	608	608	14.75
19	A'	436	436	0.73
20	A'	390	390	3.85
21	A'	154	154	6.24
22	A"	1059	1059	21.46
23	A"	1039	1039	8.20
24	A"	1004	1004	23.19
25	A"	977	977	23.63
26	A"	888	888	5.72
27	A"	658	658	1.55
28	A"	280	280	5.78
29	A"	201	201	1.38
30	A"	95	95	3.05

Atom	x (Å)	y (Å)
C1	-1.092	-1.591
O2	-1.078	-2.796
C3	0.106	-0.741
C4	0.000	0.593
C5	1.122	1.517
C6	0.975	2.841
H7	-2.053	-1.028
H8	1.069	-1.245
H9	-0.995	1.040
H10	2.116	1.077
H11	-0.009	3.302
H12	1.828	3.510

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2050	1.4692	2.4422	3.8165	4.8913	1.1140	2.1887	2.6326	4.1734	5.0115	5.8785
O2	1.2050		2.3713	3.5564	4.8418	5.9998	2.0199	2.6483	3.8367	5.0205	6.1908	6.9439
C3	1.4692	2.3713		1.3385	2.4765	3.6868	2.1781	1.0863	2.0937	2.7110	4.0446	4.5873
C4	2.4422	3.5564	1.3385		1.4535	2.4509	2.6158	2.1258	1.0906	2.1710	2.7086	3.4429
C5	3.8165	4.8418	2.4765	1.4535		1.3323	4.0691	2.7624	2.1700	1.0873	2.1123	2.1147
C6	4.8913	5.9998	3.6868	2.4509	1.3323		4.9135	4.0872	2.6700	2.1008	1.0861	1.0839
H7	1.1140	2.0199	2.1781	2.6158	4.0691	4.9135		3.1294	2.3224	4.6708	4.7879	5.9716
H8	2.1887	2.6483	1.0863	2.1258	2.7624	4.0872	3.1294		3.0783	2.5475	4.6721	4.8154
H9	2.6326	3.8367	2.0937	1.0906	2.1700	2.6700	2.3224	3.0783		3.1114	2.4678	3.7517
H10	4.1734	5.0205	2.7110	2.1710	1.0873	2.1008	4.6708	2.5475	3.1114		3.0759	2.4500
H11	5.0115	6.1908	4.0446	2.7086	2.1123	1.0861	4.7879	4.6721	2.4678	3.0759		1.8485
H12	5.8785	6.9439	4.5873	3.4429	2.1147	1.0839	5.9716	4.8154	3.7517	2.4500	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.806	C1	C3	H8	117.052
O2	C1	C3	124.638	O2	C1	H7	121.104
C3	C1	H7	114.259	C3	C4	C5	124.943
C3	C4	H9	118.711	C4	C3	H8	122.142
C4	C5	C6	123.168	C4	C5	H10	116.659
C5	C4	H9	116.346	C5	C6	H11	121.382
C5	C6	H12	121.795	C6	C5	H10	120.173
H11	C6	H12	116.823

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.153
2	O	-0.291
3	C	-0.209
4	C	-0.055
5	C	-0.034
6	C	-0.362
7	H	0.090
8	H	0.143
9	H	0.130
10	H	0.135
11	H	0.145
12	H	0.156

	x	y	z	Total
	0.918	3.726	0.000	3.838
CHELPG
AIM
ESP

	x	y	z
x	8.250	2.516	0.000
y	2.516	16.548	0.000
z	0.000	0.000	3.913

<r²>	240.510
(<r²>)^1/2	15.508

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)