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	hartrees
Energy at 0K	-269.339716
Energy at 298.15K	-269.345281
HF Energy	-269.339716
Nuclear repulsion energy	193.876629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3126	7.15
2	A'	3174	3063	6.46
3	A'	3158	3047	5.22
4	A'	3149	3039	7.57
5	A'	3128	3018	5.41
6	A'	2859	2759	104.50
7	A'	1789	1726	311.94
8	A'	1698	1639	61.97
9	A'	1655	1597	26.47
10	A'	1458	1407	3.77
11	A'	1422	1372	0.31
12	A'	1326	1280	2.69
13	A'	1317	1271	1.51
14	A'	1260	1216	2.50
15	A'	1194	1152	27.31
16	A'	1122	1082	107.06
17	A'	965	931	4.74
18	A'	600	579	15.53
19	A'	432	417	0.58
20	A'	383	369	3.50
21	A'	149	144	5.48
22	A"	1066	1028	27.51
23	A"	1032	996	4.83
24	A"	1003	967	7.60
25	A"	963	929	24.53
26	A"	891	860	5.61
27	A"	662	639	1.65
28	A"	287	277	5.08
29	A"	219	211	1.18
30	A"	99	96	2.69

Atom	x (Å)	y (Å)
C1	-1.091	-1.597
O2	-1.072	-2.807
C3	0.100	-0.743
C4	0.000	0.599
C5	1.116	1.520
C6	0.978	2.851
H7	-2.054	-1.035
H8	1.063	-1.247
H9	-0.996	1.044
H10	2.111	1.080
H11	-0.002	3.319
H12	1.834	3.516

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2108	1.4651	2.4516	3.8191	4.9056	1.1151	2.1820	2.6421	4.1733	5.0350	5.8901
O2	1.2108		2.3736	3.5709	4.8492	6.0186	2.0262	2.6442	3.8518	5.0241	6.2192	6.9590
C3	1.4651	2.3736		1.3458	2.4810	3.7003	2.1740	1.0869	2.0962	2.7144	4.0637	4.5985
C4	2.4516	3.5709	1.3458		1.4472	2.4556	2.6249	2.1303	1.0907	2.1651	2.7203	3.4457
C5	3.8191	4.8492	2.4810	1.4472		1.3383	4.0720	2.7680	2.1650	1.0880	2.1182	2.1208
C6	4.9056	6.0186	3.7003	2.4556	1.3383		4.9295	4.0995	2.6765	2.1028	1.0860	1.0839
H7	1.1151	2.0262	2.1740	2.6249	4.0720	4.9295		3.1245	2.3328	4.6715	4.8137	5.9860
H8	2.1820	2.6442	1.0869	2.1303	2.7680	4.0995	3.1245		3.0801	2.5523	4.6891	4.8250
H9	2.6421	3.8518	2.0962	1.0907	2.1650	2.6765	2.3328	3.0801		3.1070	2.4830	3.7578
H10	4.1733	5.0241	2.7144	2.1651	1.0880	2.1028	4.6715	2.5523	3.1070		3.0789	2.4514
H11	5.0350	6.2192	4.0637	2.7203	2.1182	1.0860	4.8137	4.6891	2.4830	3.0789		1.8471
H12	5.8901	6.9590	4.5985	3.4457	2.1208	1.0839	5.9860	4.8250	3.7578	2.4514	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.363	C1	C3	H8	116.745
O2	C1	C3	124.729	O2	C1	H7	121.131
C3	C1	H7	114.140	C3	C4	C5	125.279
C3	C4	H9	118.332	C4	C3	H8	121.892
C4	C5	C6	123.620	C4	C5	H10	116.588
C5	C4	H9	116.389	C5	C6	H11	121.439
C5	C6	H12	121.874	C6	C5	H10	119.792
H11	C6	H12	116.687

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYPultrafine/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	0.144
2	O	-0.274
3	C	-0.167
4	C	-0.019
5	C	0.001
6	C	-0.316
7	H	0.065
8	H	0.110
9	H	0.102
10	H	0.103
11	H	0.121
12	H	0.131

	x	y	z	Total
	0.999	3.782	0.000	3.911
CHELPG
AIM
ESP

	x	y	z
x	8.493	2.900	0.000
y	2.900	17.123	0.000
z	0.000	0.000	3.882

<r²>	241.718
(<r²>)^1/2	15.547

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)