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	hartrees
Energy at 0K	-268.978983
Energy at 298.15K	-268.984371
HF Energy	-268.978983
Nuclear repulsion energy	192.442767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3144	8.52
2	A'	3118	3073	7.69
3	A'	3102	3057	3.45
4	A'	3096	3052	11.84
5	A'	3065	3022	7.80
6	A'	2784	2744	127.14
7	A'	1727	1702	269.61
8	A'	1655	1632	59.35
9	A'	1613	1590	22.49
10	A'	1427	1407	3.69
11	A'	1383	1363	0.03
12	A'	1294	1276	2.43
13	A'	1287	1269	1.71
14	A'	1235	1218	4.21
15	A'	1175	1158	16.77
16	A'	1115	1100	101.67
17	A'	946	933	5.69
18	A'	585	576	14.62
19	A'	422	416	0.51
20	A'	370	365	3.68
21	A'	143	140	4.63
22	A"	1025	1010	37.80
23	A"	982	968	3.04
24	A"	952	938	7.11
25	A"	907	894	31.46
26	A"	851	838	6.66
27	A"	635	626	1.79
28	A"	280	276	5.14
29	A"	216	213	1.06
30	A"	97	95	1.94

Atom	x (Å)	y (Å)
C1	-1.091	-1.603
O2	-1.072	-2.831
C3	0.103	-0.751
C4	0.000	0.607
C5	1.117	1.527
C6	0.975	2.873
H7	-2.064	-1.036
H8	1.076	-1.256
H9	-1.007	1.052
H10	2.123	1.087
H11	-0.016	3.341
H12	1.838	3.544

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2288	1.4661	2.4643	3.8305	4.9293	1.1265	2.1947	2.6563	4.1913	5.0597	5.9219
O2	1.2288		2.3892	3.6016	4.8777	6.0604	2.0516	2.6644	3.8841	5.0565	6.2625	7.0083
C3	1.4661	2.3892		1.3618	2.4940	3.7273	2.1852	1.0968	2.1171	2.7318	4.0940	4.6324
C4	2.4643	3.6016	1.3618		1.4476	2.4667	2.6377	2.1513	1.1009	2.1770	2.7344	3.4649
C5	3.8305	4.8777	2.4940	1.4476		1.3530	4.0852	2.7833	2.1767	1.0979	2.1389	2.1417
C6	4.9293	6.0604	3.7273	2.4667	1.3530		4.9507	4.1298	2.6912	2.1228	1.0959	1.0936
H7	1.1265	2.0516	2.1852	2.6377	4.0852	4.9507		3.1481	2.3401	4.6947	4.8324	6.0167
H8	2.1947	2.6644	1.0968	2.1513	2.7833	4.1298	3.1481		3.1091	2.5664	4.7250	4.8598
H9	2.6563	3.8841	2.1171	1.1009	2.1767	2.6912	2.3401	3.1091		3.1304	2.4946	3.7822
H10	4.1913	5.0565	2.7318	2.1770	1.0979	2.1228	4.6947	2.5664	3.1304		3.1073	2.4730
H11	5.0597	6.2625	4.0940	2.7344	2.1389	1.0959	4.8324	4.7250	2.4946	3.1073		1.8652
H12	5.9219	7.0083	4.6324	3.4649	2.1417	1.0936	6.0167	4.8598	3.7822	2.4730	1.8652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.200	C1	C3	H8	117.077
O2	C1	C3	124.656	O2	C1	H7	121.101
C3	C1	H7	114.243	C3	C4	C5	125.155
C3	C4	H9	118.175	C4	C3	H8	121.723
C4	C5	C6	123.436	C4	C5	H10	116.907
C5	C4	H9	116.670	C5	C6	H11	121.354
C5	C6	H12	121.816	C6	C5	H10	119.657
H11	C6	H12	116.830

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBE/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	0.189
2	O	-0.385
3	C	-0.163
4	C	-0.111
5	C	-0.070
6	C	-0.355
7	H	0.100
8	H	0.158
9	H	0.150
10	H	0.153
11	H	0.165
12	H	0.170

	x	y	z	Total
	1.102	3.840	0.000	3.995
CHELPG
AIM
ESP

	x	y	z
x	8.602	3.217	0.000
y	3.217	17.726	0.000
z	0.000	0.000	3.145

<r²>	244.375
(<r²>)^1/2	15.632

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)