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	hartrees
Energy at 0K	-267.726486
Energy at 298.15K	-267.732117
HF Energy	-267.726486
Nuclear repulsion energy	193.247130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3130	7.18
2	A'	3207	3083	4.42
3	A'	3178	3055	5.69
4	A'	3165	3042	4.10
5	A'	3140	3018	4.34
6	A'	2886	2774	116.50
7	A'	1719	1652	157.22
8	A'	1699	1633	100.46
9	A'	1661	1597	10.48
10	A'	1497	1439	5.95
11	A'	1442	1386	1.57
12	A'	1366	1313	1.29
13	A'	1348	1295	2.48
14	A'	1300	1249	3.79
15	A'	1209	1162	11.12
16	A'	1113	1070	111.91
17	A'	990	951	6.61
18	A'	609	586	14.14
19	A'	440	423	0.59
20	A'	390	375	4.60
21	A'	152	146	4.36
22	A"	1069	1028	38.57
23	A"	1051	1010	24.65
24	A"	1008	969	41.83
25	A"	977	939	27.06
26	A"	908	872	13.33
27	A"	662	636	3.86
28	A"	290	279	8.03
29	A"	221	213	0.72
30	A"	104	100	1.49

Atom	x (Å)	y (Å)
C1	-1.085	-1.588
O2	-1.085	-2.823
C3	0.111	-0.744
C4	0.000	0.599
C5	1.118	1.522
C6	0.972	2.855
H7	-2.027	-0.999
H8	1.076	-1.242
H9	-0.998	1.042
H10	2.115	1.083
H11	-0.012	3.317
H12	1.827	3.524

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2353	1.4638	2.4408	3.8109	4.8959	1.1114	2.1887	2.6311	4.1681	5.0211	5.8826
O2	1.2353		2.3990	3.5898	4.8718	6.0395	2.0532	2.6783	3.8659	5.0500	6.2335	6.9830
C3	1.4638	2.3990		1.3472	2.4794	3.7005	2.1535	1.0863	2.1022	2.7117	4.0631	4.5994
C4	2.4408	3.5898	1.3472		1.4501	2.4569	2.5808	2.1325	1.0919	2.1696	2.7186	3.4486
C5	3.8109	4.8718	2.4794	1.4501		1.3413	4.0307	2.7641	2.1701	1.0884	2.1218	2.1236
C6	4.8959	6.0395	3.7005	2.4569	1.3413		4.8833	4.0985	2.6776	2.1080	1.0873	1.0851
H7	1.1114	2.0532	2.1535	2.5808	4.0307	4.8833		3.1131	2.2853	4.6357	4.7632	5.9417
H8	2.1887	2.6783	1.0863	2.1325	2.7641	4.0985	3.1131		3.0854	2.5468	4.6875	4.8244
H9	2.6311	3.8659	2.1022	1.0919	2.1701	2.6776	2.2853	3.0854		3.1130	2.4800	3.7602
H10	4.1681	5.0500	2.7117	2.1696	1.0884	2.1080	4.6357	2.5468	3.1130		3.0842	2.4570
H11	5.0211	6.2335	4.0631	2.7186	2.1218	1.0873	4.7632	4.6875	2.4800	3.0842		1.8503
H12	5.8826	6.9830	4.5994	3.4486	2.1236	1.0851	5.9417	4.8244	3.7602	2.4570	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.473	C1	C3	H8	117.490
O2	C1	C3	125.239	O2	C1	H7	121.985
C3	C1	H7	112.776	C3	C4	C5	124.797
C3	C4	H9	118.678	C4	C3	H8	122.037
C4	C5	C6	123.277	C4	C5	H10	116.727
C5	C4	H9	116.525	C5	C6	H11	121.416
C5	C6	H12	121.780	C6	C5	H10	119.996
H11	C6	H12	116.803

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3PW91/3-21G

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	0.233
2	O	-0.443
3	C	-0.291
4	C	-0.193
5	C	-0.219
6	C	-0.401
7	H	0.170
8	H	0.238
9	H	0.228
10	H	0.230
11	H	0.221
12	H	0.228

	x	y	z	Total
	1.001	3.774	0.000	3.905
CHELPG
AIM
ESP

	x	y	z
x	7.484	2.666	0.000
y	2.666	16.256	0.000
z	0.000	0.000	2.310

<r²>	242.493
(<r²>)^1/2	15.572

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)