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	hartrees
Energy at 0K	-269.152577
Energy at 298.15K	-269.158082
HF Energy	-269.152577
Nuclear repulsion energy	191.189766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3157	16.89
2	A'	3112	3088	12.56
3	A'	3092	3068	5.44
4	A'	3086	3063	16.68
5	A'	3059	3036	7.81
6	A'	2824	2803	128.33
7	A'	1639	1627	6.34
8	A'	1617	1605	253.12
9	A'	1589	1577	29.07
10	A'	1454	1443	7.62
11	A'	1391	1380	9.57
12	A'	1327	1317	0.89
13	A'	1309	1299	3.62
14	A'	1273	1263	0.55
15	A'	1194	1185	25.27
16	A'	1119	1110	90.99
17	A'	965	958	5.75
18	A'	594	590	15.45
19	A'	429	426	0.73
20	A'	379	376	4.31
21	A'	148	147	5.13
22	A"	1036	1028	43.53
23	A"	993	986	0.00
24	A"	968	961	15.95
25	A"	940	933	29.10
26	A"	879	872	8.22
27	A"	645	640	2.17
28	A"	280	277	6.01
29	A"	226	224	1.01
30	A"	102	102	2.55

Atom	x (Å)	y (Å)
C1	-1.121	-1.589
O2	-1.108	-2.849
C3	0.079	-0.749
C4	0.000	0.618
C5	1.142	1.520
C6	1.033	2.875
H7	-2.091	-1.032
H8	1.045	-1.265
H9	-0.996	1.084
H10	2.136	1.058
H11	0.059	3.374
H12	1.912	3.524

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2592	1.4651	2.4754	3.8456	4.9573	1.1185	2.1905	2.6760	4.1972	5.1012	5.9452
O2	1.2592		2.4115	3.6388	4.9136	6.1111	2.0656	2.6726	3.9338	5.0774	6.3304	7.0517
C3	1.4651	2.4115		1.3691	2.5058	3.7481	2.1882	1.0951	2.1248	2.7379	4.1229	4.6497
C4	2.4754	3.6388	1.3691		1.4553	2.4830	2.6631	2.1532	1.0993	2.1809	2.7566	3.4788
C5	3.8456	4.9136	2.5058	1.4553		1.3597	4.1183	2.7867	2.1813	1.0967	2.1468	2.1469
C6	4.9573	6.1111	3.7481	2.4830	1.3597		5.0025	4.1403	2.7067	2.1261	1.0946	1.0920
H7	1.1185	2.0656	2.1882	2.6631	4.1183	5.0025		3.1446	2.3822	4.7151	4.9017	6.0643
H8	2.1905	2.6726	1.0951	2.1532	2.7867	4.1403	3.1446		3.1114	2.5660	4.7423	4.8668
H9	2.6760	3.9338	2.1248	1.0993	2.1813	2.7067	2.3822	3.1114		3.1318	2.5208	3.7958
H10	4.1972	5.0774	2.7379	2.1809	1.0967	2.1261	4.7151	2.5660	3.1318		3.1112	2.4766
H11	5.1012	6.3304	4.1229	2.7566	2.1468	1.0946	4.9017	4.7423	2.5208	3.1112		1.8592
H12	5.9452	7.0517	4.6497	3.4788	2.1469	1.0920	6.0643	4.8668	3.7958	2.4766	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.678	C1	C3	H8	116.918
O2	C1	C3	124.375	O2	C1	H7	120.514
C3	C1	H7	115.111	C3	C4	C5	125.015
C3	C4	H9	118.399	C4	C3	H8	121.403
C4	C5	C6	123.751	C4	C5	H10	116.736
C5	C4	H9	116.586	C5	C6	H11	121.648
C5	C6	H12	121.867	C6	C5	H10	119.513
H11	C6	H12	116.485

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/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	0.158
2	O	-0.378
3	C	-0.089
4	C	-0.077
5	C	-0.034
6	C	-0.264
7	H	0.081
8	H	0.123
9	H	0.114
10	H	0.115
11	H	0.125
12	H	0.127

	x	y	z	Total
	1.197	4.211	0.000	4.378
CHELPG
AIM
ESP

	x	y	z
x	8.550	3.478	0.000
y	3.478	18.115	0.000
z	0.000	0.000	2.781

<r²>	247.978
(<r²>)^1/2	15.747

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)