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	hartrees
Energy at 0K	-47.722386
Energy at 298.15K	-47.727980
HF Energy	-47.722386
Nuclear repulsion energy	100.667414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3135	22.40
2	A'	3152	3072	12.59
3	A'	3132	3052	12.73
4	A'	3108	3029	16.19
5	A'	3103	3024	5.35
6	A'	2920	2846	105.58
7	A'	1667	1624	54.58
8	A'	1644	1602	344.10
9	A'	1603	1562	23.20
10	A'	1459	1422	10.56
11	A'	1396	1360	6.83
12	A'	1330	1296	0.94
13	A'	1313	1279	3.62
14	A'	1277	1244	0.37
15	A'	1201	1170	35.39
16	A'	1125	1096	96.57
17	A'	967	942	7.38
18	A'	593	578	17.89
19	A'	427	416	0.68
20	A'	378	369	5.71
21	A'	148	144	6.76
22	A"	1055	1028	59.80
23	A"	1015	990	5.69
24	A"	994	968	32.65
25	A"	977	952	23.21
26	A"	901	878	12.00
27	A"	662	645	3.25
28	A"	280	273	8.72
29	A"	229	223	1.21
30	A"	104	101	3.73

Atom	x (Å)	y (Å)
C1	-1.146	-1.583
O2	-1.134	-2.843
C3	0.072	-0.748
C4	0.000	0.620
C5	1.165	1.513
C6	1.066	2.871
H7	-2.111	-1.035
H8	1.027	-1.274
H9	-0.984	1.097
H10	2.149	1.041
H11	0.099	3.373
H12	1.949	3.506

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2598	1.4763	2.4829	3.8630	4.9729	1.1102	2.1945	2.6850	4.2116	5.1100	5.9558
O2	1.2598		2.4165	3.6433	4.9247	6.1224	2.0552	2.6699	3.9427	5.0846	6.3368	7.0571
C3	1.4763	2.4165		1.3700	2.5113	3.7533	2.2021	1.0899	2.1264	2.7410	4.1216	4.6496
C4	2.4829	3.6433	1.3700		1.4678	2.4909	2.6827	2.1540	1.0940	2.1895	2.7552	3.4823
C5	3.8630	4.9247	2.5113	1.4678		1.3619	4.1504	2.7899	2.1891	1.0912	2.1444	2.1416
C6	4.9729	6.1224	3.7533	2.4909	1.3619		5.0352	4.1450	2.7112	2.1267	1.0901	1.0874
H7	1.1102	2.0552	2.2021	2.6827	4.1504	5.0352		3.1473	2.4118	4.7389	4.9312	6.0914
H8	2.1945	2.6699	1.0899	2.1540	2.7899	4.1450	3.1473		3.1090	2.5720	4.7388	4.8675
H9	2.6850	3.9427	2.1264	1.0940	2.1891	2.7112	2.4118	3.1090		3.1336	2.5205	3.7954
H10	4.2116	5.0846	2.7410	2.1895	1.0912	2.1267	4.7389	2.5720	3.1336		3.1056	2.4731
H11	5.1100	6.3368	4.1216	2.7552	2.1444	1.0901	4.9312	4.7388	2.5205	3.1056		1.8553
H12	5.9558	7.0571	4.6496	3.4823	2.1416	1.0874	6.0914	4.8675	3.7954	2.4731	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.419	C1	C3	H8	116.747
O2	C1	C3	123.869	O2	C1	H7	120.131
C3	C1	H7	116.000	C3	C4	C5	124.463
C3	C4	H9	118.882	C4	C3	H8	121.834
C4	C5	C6	123.307	C4	C5	H10	116.892
C5	C4	H9	116.655	C5	C6	H11	121.596
C5	C6	H12	121.539	C6	C5	H10	119.801
H11	C6	H12	116.865

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/CEP-121G

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	-0.207
2	O	-0.154
3	C	-0.016
4	C	-0.122
5	C	0.095
6	C	-0.447
7	H	0.090
8	H	0.171
9	H	0.153
10	H	0.151
11	H	0.148
12	H	0.138

	x	y	z	Total
	1.099	4.535	0.000	4.667
CHELPG
AIM
ESP

	x	y	z
x	8.799	3.342	0.000
y	3.342	19.052	0.000
z	0.000	0.000	4.130

<r²>	195.248
(<r²>)^1/2	13.973

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)