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	hartrees
Energy at 0K	-269.088253
Energy at 298.15K	-269.093819
HF Energy	-269.088253
Nuclear repulsion energy	194.684690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3249	4.39
2	A'	3184	3184	3.40
3	A'	3168	3168	4.36
4	A'	3154	3154	4.61
5	A'	3138	3138	3.80
6	A'	2889	2889	86.68
7	A'	1800	1800	419.55
8	A'	1712	1712	70.39
9	A'	1664	1664	33.45
10	A'	1452	1452	5.06
11	A'	1409	1409	0.15
12	A'	1322	1322	2.61
13	A'	1317	1317	2.44
14	A'	1259	1259	4.65
15	A'	1198	1198	31.29
16	A'	1137	1137	110.95
17	A'	964	964	5.34
18	A'	603	603	16.16
19	A'	434	434	0.55
20	A'	383	383	4.14
21	A'	148	148	6.43
22	A"	1055	1055	44.41
23	A"	1030	1030	3.95
24	A"	997	997	22.10
25	A"	969	969	22.80
26	A"	891	891	8.81
27	A"	660	660	2.78
28	A"	287	287	7.40
29	A"	213	213	1.78
30	A"	96	96	3.01

Atom	x (Å)	y (Å)
C1	-1.083	-1.586
O2	-1.068	-2.792
C3	0.107	-0.743
C4	0.000	0.594
C5	1.113	1.512
C6	0.965	2.838
H7	-2.045	-1.029
H8	1.070	-1.243
H9	-0.997	1.034
H10	2.109	1.079
H11	-0.019	3.294
H12	1.817	3.505

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2061	1.4582	2.4341	3.7969	4.8744	1.1120	2.1798	2.6207	4.1575	4.9944	5.8588
O2	1.2061		2.3623	3.5506	4.8249	5.9854	2.0154	2.6400	3.8260	5.0073	6.1757	6.9265
C3	1.4582	2.3623		1.3412	2.4688	3.6816	2.1714	1.0855	2.0912	2.7063	4.0386	4.5790
C4	2.4341	3.5506	1.3412		1.4424	2.4421	2.6113	2.1266	1.0893	2.1637	2.6999	3.4314
C5	3.7969	4.8249	2.4688	1.4424		1.3338	4.0535	2.7559	2.1631	1.0864	2.1109	2.1138
C6	4.8744	5.9854	3.6816	2.4421	1.3338		4.9004	4.0825	2.6653	2.0983	1.0846	1.0824
H7	1.1120	2.0154	2.1714	2.6113	4.0535	4.9004		3.1228	2.3138	4.6583	4.7745	5.9563
H8	2.1798	2.6400	1.0855	2.1266	2.7559	4.0825	3.1228		3.0752	2.5438	4.6664	4.8070
H9	2.6207	3.8260	2.0912	1.0893	2.1631	2.6653	2.3138	3.0752		3.1059	2.4630	3.7452
H10	4.1575	5.0073	2.7063	2.1637	1.0864	2.0983	4.6583	2.5438	3.1059		3.0717	2.4440
H11	4.9944	6.1757	4.0386	2.6999	2.1109	1.0846	4.7745	4.6664	2.4630	3.0717		1.8481
H12	5.8588	6.9265	4.5790	3.4314	2.1138	1.0824	5.9563	4.8070	3.7452	2.4440	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.746	C1	C3	H8	117.196
O2	C1	C3	124.635	O2	C1	H7	120.730
C3	C1	H7	114.635	C3	C4	C5	124.942
C3	C4	H9	118.357	C4	C3	H8	122.058
C4	C5	C6	123.160	C4	C5	H10	116.963
C5	C4	H9	116.701	C5	C6	H11	121.243
C5	C6	H12	121.712	C6	C5	H10	119.877
H11	C6	H12	117.044

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.338
2	O	-0.689
3	C	-0.225
4	C	0.357
5	C	0.030
6	C	-0.417
7	H	0.076
8	H	0.101
9	H	0.096
10	H	0.096
11	H	0.113
12	H	0.124

	x	y	z	Total
	1.019	4.118	0.000	4.242
CHELPG
AIM
ESP

	x	y	z
x	9.425	3.023	0.000
y	3.023	18.556	0.000
z	0.000	0.000	6.153

<r²>	240.033
(<r²>)^1/2	15.493

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)