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	hartrees
Energy at 0K	-269.395097
Energy at 298.15K	-269.400659
HF Energy	-269.395097
Nuclear repulsion energy	193.833294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3119	9.22
2	A'	3163	3058	7.65
3	A'	3147	3043	6.60
4	A'	3136	3032	7.93
5	A'	3119	3015	5.75
6	A'	2856	2761	116.19
7	A'	1770	1712	343.91
8	A'	1692	1636	60.47
9	A'	1648	1594	27.57
10	A'	1455	1407	4.98
11	A'	1411	1364	0.25
12	A'	1325	1281	1.86
13	A'	1317	1273	2.44
14	A'	1262	1221	2.59
15	A'	1192	1152	27.35
16	A'	1118	1081	113.98
17	A'	965	933	5.00
18	A'	605	584	16.36
19	A'	432	417	0.65
20	A'	385	373	4.38
21	A'	150	145	5.72
22	A"	1053	1018	45.54
23	A"	1025	991	5.45
24	A"	992	959	17.28
25	A"	959	927	28.19
26	A"	885	855	8.70
27	A"	656	634	2.85
28	A"	284	275	7.25
29	A"	216	208	1.28
30	A"	98	95	2.59

Atom	x (Å)	y (Å)
C1	-1.101	-1.592
O2	-1.083	-2.803
C3	0.094	-0.742
C4	0.000	0.601
C5	1.125	1.514
C6	0.995	2.847
H7	-2.065	-1.033
H8	1.053	-1.252
H9	-0.992	1.051
H10	2.117	1.070
H11	0.019	3.320
H12	1.858	3.502

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2111	1.4660	2.4533	3.8211	4.9085	1.1136	2.1811	2.6449	4.1760	5.0380	5.8907
O2	1.2111		2.3727	3.5715	4.8486	6.0194	2.0235	2.6400	3.8547	5.0235	6.2213	6.9568
C3	1.4660	2.3727		1.3463	2.4809	3.7005	2.1779	1.0863	2.0966	2.7160	4.0633	4.5963
C4	2.4533	3.5715	1.3463		1.4490	2.4566	2.6328	2.1309	1.0898	2.1682	2.7197	3.4451
C5	3.8211	4.8486	2.4809	1.4490		1.3387	4.0817	2.7668	2.1671	1.0871	2.1178	2.1187
C6	4.9085	6.0194	3.7005	2.4566	1.3387		4.9411	4.0987	2.6786	2.1012	1.0854	1.0832
H7	1.1136	2.0235	2.1779	2.6328	4.0817	4.9411		3.1255	2.3437	4.6804	4.8262	5.9959
H8	2.1811	2.6400	1.0863	2.1309	2.7668	4.0987	3.1255		3.0801	2.5535	4.6876	4.8213
H9	2.6449	3.8547	2.0966	1.0898	2.1671	2.6786	2.3437	3.0801		3.1092	2.4844	3.7590
H10	4.1760	5.0235	2.7160	2.1682	1.0871	2.1012	4.6804	2.5535	3.1092		3.0768	2.4460
H11	5.0380	6.2213	4.0633	2.7197	2.1178	1.0854	4.8262	4.6876	2.4844	3.0768		1.8479
H12	5.8907	6.9568	4.5963	3.4451	2.1187	1.0832	5.9959	4.8213	3.7590	2.4460	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.407	C1	C3	H8	116.636
O2	C1	C3	124.547	O2	C1	H7	120.958
C3	C1	H7	114.495	C3	C4	C5	125.092
C3	C4	H9	118.402	C4	C3	H8	121.956
C4	C5	C6	123.536	C4	C5	H10	116.784
C5	C4	H9	116.507	C5	C6	H11	121.426
C5	C6	H12	121.686	C6	C5	H10	119.680
H11	C6	H12	116.888

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/6-311G**

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	0.184
2	O	-0.295
3	C	-0.156
4	C	-0.069
5	C	-0.108
6	C	-0.176
7	H	0.059
8	H	0.112
9	H	0.106
10	H	0.107
11	H	0.113
12	H	0.122

	x	y	z	Total
	0.966	3.867	0.000	3.986
CHELPG
AIM
ESP

	x	y	z
x	8.576	2.862	0.000
y	2.862	17.570	0.000
z	0.000	0.000	4.023

<r²>	242.282
(<r²>)^1/2	15.565

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)