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	hartrees
Energy at 0K	-268.987707
Energy at 298.15K	-268.993119
HF Energy	-268.987707
Nuclear repulsion energy	192.496693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3146	7.40
2	A'	3117	3075	6.58
3	A'	3100	3057	5.09
4	A'	3093	3051	8.28
5	A'	3064	3022	7.22
6	A'	2780	2742	122.51
7	A'	1725	1702	266.31
8	A'	1652	1630	59.73
9	A'	1610	1588	21.63
10	A'	1417	1398	3.73
11	A'	1376	1357	0.02
12	A'	1286	1268	2.58
13	A'	1279	1262	1.88
14	A'	1227	1210	5.23
15	A'	1167	1151	14.79
16	A'	1112	1097	102.61
17	A'	943	930	5.59
18	A'	584	576	14.53
19	A'	422	417	0.55
20	A'	371	366	3.60
21	A'	144	142	4.69
22	A"	1024	1010	37.13
23	A"	982	968	2.83
24	A"	952	939	7.19
25	A"	910	897	29.13
26	A"	851	839	6.49
27	A"	636	627	1.76
28	A"	280	276	5.05
29	A"	217	214	1.06
30	A"	97	95	2.00

Atom	x (Å)	y (Å)
C1	-1.092	-1.601
O2	-1.073	-2.830
C3	0.102	-0.751
C4	0.000	0.607
C5	1.118	1.526
C6	0.977	2.871
H7	-2.064	-1.032
H8	1.075	-1.255
H9	-1.006	1.051
H10	2.123	1.086
H11	-0.013	3.340
H12	1.841	3.540

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2288	1.4661	2.4634	3.8294	4.9281	1.1262	2.1946	2.6543	4.1898	5.0575	5.9194
O2	1.2288		2.3886	3.6006	4.8763	6.0590	2.0527	2.6639	3.8822	5.0546	6.2602	7.0054
C3	1.4661	2.3886		1.3614	2.4932	3.7263	2.1840	1.0961	2.1159	2.7305	4.0920	4.6300
C4	2.4634	3.6006	1.3614		1.4473	2.4664	2.6352	2.1502	1.1003	2.1760	2.7329	3.4633
C5	3.8294	4.8763	2.4932	1.4473		1.3525	4.0824	2.7818	2.1766	1.0972	2.1370	2.1400
C6	4.9281	6.0590	3.7263	2.4664	1.3525		4.9480	4.1278	2.6919	2.1215	1.0950	1.0927
H7	1.1262	2.0527	2.1840	2.6352	4.0824	4.9480		3.1468	2.3364	4.6915	4.8289	6.0127
H8	2.1946	2.6639	1.0961	2.1502	2.7818	4.1278	3.1468		3.1072	2.5647	4.7220	4.8563
H9	2.6543	3.8822	2.1159	1.1003	2.1766	2.6919	2.3364	3.1072		3.1293	2.4946	3.7818
H10	4.1898	5.0546	2.7305	2.1760	1.0972	2.1215	4.6915	2.5647	3.1293		3.1048	2.4706
H11	5.0575	6.2602	4.0920	2.7329	2.1370	1.0950	4.8289	4.7220	2.4946	3.1048		1.8646
H12	5.9194	7.0054	4.6300	3.4633	2.1400	1.0927	6.0127	4.8563	3.7818	2.4706	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.163	C1	C3	H8	117.130
O2	C1	C3	124.599	O2	C1	H7	121.233
C3	C1	H7	114.169	C3	C4	C5	125.136
C3	C4	H9	118.140	C4	C3	H8	121.707
C4	C5	C6	123.466	C4	C5	H10	116.896
C5	C4	H9	116.724	C5	C6	H11	121.290
C5	C6	H12	121.775	C6	C5	H10	119.638
H11	C6	H12	116.935

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBEultrafine/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	0.235
2	O	-0.393
3	C	-0.123
4	C	-0.067
5	C	-0.045
6	C	-0.261
7	H	0.062
8	H	0.117
9	H	0.108
10	H	0.112
11	H	0.124
12	H	0.130

	x	y	z	Total
	1.094	3.823	0.000	3.976
CHELPG
AIM
ESP

	x	y	z
x	8.673	3.216	0.000
y	3.216	17.780	0.000
z	0.000	0.000	3.217

<r²>	244.237
(<r²>)^1/2	15.628

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)