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	hartrees
Energy at 0K	-269.318865
Energy at 298.15K	-269.324445
HF Energy	-269.318865
Nuclear repulsion energy	194.629203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3114	6.77
2	A'	3202	3061	4.21
3	A'	3187	3047	5.67
4	A'	3165	3025	6.14
5	A'	3155	3016	5.39
6	A'	2895	2768	95.45
7	A'	1822	1742	399.77
8	A'	1744	1667	50.08
9	A'	1687	1613	30.61
10	A'	1467	1402	4.78
11	A'	1428	1365	0.42
12	A'	1345	1286	1.96
13	A'	1337	1279	2.19
14	A'	1280	1223	2.53
15	A'	1206	1153	32.09
16	A'	1128	1078	115.51
17	A'	973	930	3.63
18	A'	613	586	14.81
19	A'	437	418	0.97
20	A'	395	378	4.14
21	A'	158	151	6.67
22	A"	1051	1005	27.31
23	A"	1035	990	6.69
24	A"	1002	958	48.08
25	A"	973	931	17.28
26	A"	888	849	7.83
27	A"	656	627	2.23
28	A"	279	267	7.23
29	A"	199	190	1.59
30	A"	92	88	3.25

Atom	x (Å)	y (Å)
C1	-1.098	-1.583
O2	-1.085	-2.787
C3	0.101	-0.739
C4	0.000	0.593
C5	1.126	1.509
C6	0.987	2.831
H7	-2.057	-1.025
H8	1.060	-1.243
H9	-0.990	1.043
H10	2.116	1.066
H11	0.008	3.293
H12	1.843	3.491

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2042	1.4657	2.4372	3.8082	4.8810	1.1100	2.1843	2.6274	4.1651	4.9998	5.8643
O2	1.2042		2.3664	3.5500	4.8312	5.9874	2.0125	2.6427	3.8306	5.0094	6.1776	6.9269
C3	1.4657	2.3664		1.3358	2.4703	3.6778	2.1770	1.0836	2.0888	2.7058	4.0332	4.5745
C4	2.4372	3.5500	1.3358		1.4514	2.4455	2.6176	2.1200	1.0874	2.1686	2.7001	3.4341
C5	3.8082	4.8312	2.4703	1.4514		1.3294	4.0689	2.7521	2.1674	1.0844	2.1064	2.1079
C6	4.8810	5.9874	3.6778	2.4455	1.3294		4.9128	4.0740	2.6660	2.0948	1.0832	1.0810
H7	1.1100	2.0125	2.1770	2.6176	4.0689	4.9128		3.1249	2.3267	4.6684	4.7868	5.9672
H8	2.1843	2.6427	1.0836	2.1200	2.7521	4.0740	3.1249		3.0701	2.5392	4.6565	4.7980
H9	2.6274	3.8306	2.0888	1.0874	2.1674	2.6660	2.3267	3.0701		3.1068	2.4622	3.7446
H10	4.1651	5.0094	2.7058	2.1686	1.0844	2.0948	4.6684	2.5392	3.1068		3.0670	2.4400
H11	4.9998	6.1776	4.0332	2.7001	2.1064	1.0832	4.7868	4.6565	2.4622	3.0670		1.8459
H12	5.8643	6.9269	4.5745	3.4341	2.1079	1.0810	5.9672	4.7980	3.7446	2.4400	1.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.836	C1	C3	H8	117.127
O2	C1	C3	124.537	O2	C1	H7	120.780
C3	C1	H7	114.683	C3	C4	C5	124.779
C3	C4	H9	118.720	C4	C3	H8	122.037
C4	C5	C6	123.087	C4	C5	H10	116.828
C5	C4	H9	116.501	C5	C6	H11	121.299
C5	C6	H12	121.638	C6	C5	H10	120.086
H11	C6	H12	117.063

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: wB97X-D/cc-pVTZ

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	0.135
2	O	-0.272
3	C	-0.136
4	C	-0.093
5	C	-0.058
6	C	-0.260
7	H	0.052
8	H	0.137
9	H	0.126
10	H	0.131
11	H	0.118
12	H	0.120

	x	y	z	Total
	0.918	3.871	0.000	3.978
CHELPG
AIM
ESP

	x	y	z
x	8.713	2.604	0.000
y	2.604	17.393	0.000
z	0.000	0.000	4.861

<r²>	240.080
(<r²>)^1/2	15.494

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)