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	hartrees
Energy at 0K	-268.978992
Energy at 298.15K	-268.984390
HF Energy	-268.978992
Nuclear repulsion energy	192.440810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3136	8.56
2	A'	3118	3067	7.68
3	A'	3102	3050	3.51
4	A'	3096	3045	11.78
5	A'	3065	3015	7.72
6	A'	2785	2739	127.16
7	A'	1727	1698	269.54
8	A'	1656	1628	59.26
9	A'	1614	1587	22.40
10	A'	1428	1404	3.67
11	A'	1384	1361	0.03
12	A'	1295	1273	2.39
13	A'	1288	1266	1.68
14	A'	1236	1216	4.22
15	A'	1175	1156	17.14
16	A'	1116	1097	101.64
17	A'	947	932	5.62
18	A'	585	575	14.66
19	A'	422	415	0.55
20	A'	372	366	3.63
21	A'	145	142	4.65
22	A"	1026	1009	38.23
23	A"	983	966	2.99
24	A"	953	938	6.66
25	A"	908	893	31.45
26	A"	852	838	6.67
27	A"	636	625	1.84
28	A"	280	276	5.15
29	A"	217	213	1.06
30	A"	97	95	1.95

Atom	x (Å)	y (Å)
C1	-1.092	-1.602
O2	-1.074	-2.831
C3	0.101	-0.751
C4	0.000	0.607
C5	1.118	1.526
C6	0.978	2.872
H7	-2.066	-1.035
H8	1.075	-1.256
H9	-1.006	1.054
H10	2.124	1.085
H11	-0.011	3.342
H12	1.843	3.541

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2288	1.4661	2.4646	3.8306	4.9299	1.1265	2.1945	2.6570	4.1908	5.0612	5.9222
O2	1.2288		2.3890	3.6018	4.8774	6.0606	2.0516	2.6638	3.8849	5.0554	6.2639	7.0081
C3	1.4661	2.3890		1.3618	2.4938	3.7273	2.1853	1.0968	2.1172	2.7313	4.0947	4.6322
C4	2.4646	3.6018	1.3618		1.4475	2.4669	2.6385	2.1512	1.1009	2.1768	2.7352	3.4650
C5	3.8306	4.8774	2.4938	1.4475		1.3530	4.0859	2.7827	2.1768	1.0979	2.1390	2.1416
C6	4.9299	6.0606	3.7273	2.4669	1.3530		4.9523	4.1293	2.6917	2.1226	1.0959	1.0936
H7	1.1265	2.0516	2.1853	2.6385	4.0859	4.9523		3.1480	2.3413	4.6949	4.8349	6.0180
H8	2.1945	2.6638	1.0968	2.1512	2.7827	4.1293	3.1480		3.1091	2.5654	4.7252	4.8589
H9	2.6570	3.8849	2.1172	1.1009	2.1768	2.6917	2.3413	3.1091		3.1303	2.4957	3.7827
H10	4.1908	5.0554	2.7313	2.1768	1.0979	2.1226	4.6949	2.5654	3.1303		3.1073	2.4726
H11	5.0612	6.2639	4.0947	2.7352	2.1390	1.0959	4.8349	4.7252	2.4957	3.1073		1.8651
H12	5.9222	7.0081	4.6322	3.4650	2.1416	1.0936	6.0180	4.8589	3.7827	2.4726	1.8651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.229	C1	C3	H8	117.062
O2	C1	C3	124.641	O2	C1	H7	121.105
C3	C1	H7	114.254	C3	C4	C5	125.140
C3	C4	H9	118.184	C4	C3	H8	121.709
C4	C5	C6	123.461	C4	C5	H10	116.896
C5	C4	H9	116.677	C5	C6	H11	121.370
C5	C6	H12	121.808	C6	C5	H10	119.642
H11	C6	H12	116.822

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBEultrafine/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
	1.104	3.839	0.000	3.995
CHELPG
AIM
ESP

	x	y	z
x	8.609	3.227	0.000
y	3.227	17.720	0.000
z	0.000	0.000	3.145

<r²>	244.391
(<r²>)^1/2	15.633

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)