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	hartrees
Energy at 0K	-267.729774
Energy at 298.15K	-267.735256
HF Energy	-267.729774
Nuclear repulsion energy	191.582652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3145	11.14
2	A'	3109	3089	8.95
3	A'	3083	3063	5.99
4	A'	3080	3060	7.79
5	A'	3048	3028	5.15
6	A'	2752	2734	137.85
7	A'	1630	1619	40.91
8	A'	1612	1602	163.87
9	A'	1592	1582	12.47
10	A'	1462	1452	4.10
11	A'	1403	1394	4.19
12	A'	1333	1324	1.05
13	A'	1311	1303	2.98
14	A'	1266	1258	1.76
15	A'	1175	1167	10.88
16	A'	1067	1060	107.28
17	A'	962	956	4.22
18	A'	591	588	12.44
19	A'	425	422	0.69
20	A'	379	377	3.43
21	A'	148	147	3.55
22	A"	1034	1027	38.69
23	A"	1010	1004	14.06
24	A"	964	958	14.95
25	A"	926	920	32.43
26	A"	869	863	9.29
27	A"	640	636	2.89
28	A"	284	282	5.41
29	A"	221	220	0.53
30	A"	102	102	1.06

Atom	x (Å)	y (Å)
C1	-1.094	-1.604
O2	-1.091	-2.854
C3	0.106	-0.748
C4	0.000	0.609
C5	1.124	1.535
C6	0.984	2.881
H7	-2.043	-1.006
H8	1.077	-1.250
H9	-1.004	1.055
H10	2.126	1.092
H11	-0.003	3.352
H12	1.847	3.550

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2497	1.4737	2.4680	3.8434	4.9434	1.1222	2.1995	2.6599	4.1991	5.0745	5.9337
O2	1.2497		2.4217	3.6299	4.9158	6.0990	2.0789	2.6963	3.9091	5.0905	6.3002	7.0451
C3	1.4737	2.4217		1.3610	2.4999	3.7346	2.1648	1.0930	2.1170	2.7323	4.1018	4.6373
C4	2.4680	3.6299	1.3610		1.4567	2.4770	2.6041	2.1482	1.0982	2.1800	2.7435	3.4731
C5	3.8434	4.9158	2.4999	1.4567		1.3538	4.0606	2.7855	2.1814	1.0950	2.1381	2.1407
C6	4.9434	6.0990	3.7346	2.4770	1.3538		4.9273	4.1327	2.7000	2.1225	1.0935	1.0912
H7	1.1222	2.0789	2.1648	2.6041	4.0606	4.9273		3.1300	2.3078	4.6671	4.8119	5.9907
H8	2.1995	2.6963	1.0930	2.1482	2.7855	4.1327	3.1300		3.1050	2.5662	4.7271	4.8614
H9	2.6599	3.9091	2.1170	1.0982	2.1814	2.7000	2.3078	3.1050		3.1295	2.5060	3.7884
H10	4.1991	5.0905	2.7323	2.1800	1.0950	2.1225	4.6671	2.5662	3.1295		3.1044	2.4736
H11	5.0745	6.3002	4.1018	2.7435	2.1381	1.0935	4.8119	4.7271	2.5060	3.1044		1.8601
H12	5.9337	7.0451	4.6373	3.4731	2.1407	1.0912	5.9907	4.8614	3.7884	2.4736	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.014	C1	C3	H8	117.180
O2	C1	C3	125.343	O2	C1	H7	122.348
C3	C1	H7	112.309	C3	C4	C5	125.016
C3	C4	H9	118.433	C4	C3	H8	121.806
C4	C5	C6	123.562	C4	C5	H10	116.653
C5	C4	H9	116.551	C5	C6	H11	121.412
C5	C6	H12	121.846	C6	C5	H10	119.785
H11	C6	H12	116.743

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: BLYP/3-21G*

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	0.218
2	O	-0.403
3	C	-0.220
4	C	-0.147
5	C	-0.161
6	C	-0.331
7	H	0.128
8	H	0.185
9	H	0.180
10	H	0.181
11	H	0.182
12	H	0.188

	x	y	z	Total
	1.074	3.585	0.000	3.743
CHELPG
AIM
ESP

	x	y	z
x	7.962	3.066	0.000
y	3.066	16.884	0.000
z	0.000	0.000	2.338

<r²>	246.596
(<r²>)^1/2	15.703

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)