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	hartrees
Energy at 0K	-47.778096
Energy at 298.15K	-47.783615
HF Energy	-47.778096
Nuclear repulsion energy	100.746174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3127	18.72
2	A'	3181	3072	5.70
3	A'	3166	3057	8.36
4	A'	3150	3042	13.07
5	A'	3142	3034	5.18
6	A'	2914	2814	103.82
7	A'	1755	1695	429.68
8	A'	1698	1640	60.89
9	A'	1646	1590	21.14
10	A'	1444	1395	4.44
11	A'	1400	1352	0.04
12	A'	1311	1266	1.33
13	A'	1307	1262	2.23
14	A'	1251	1208	3.30
15	A'	1186	1145	33.13
16	A'	1128	1089	104.33
17	A'	947	915	7.07
18	A'	585	565	16.01
19	A'	424	409	0.62
20	A'	376	363	4.77
21	A'	148	142	5.99
22	A"	1071	1034	97.34
23	A"	1020	985	1.35
24	A"	1000	966	5.17
25	A"	950	918	52.15
26	A"	905	874	12.21
27	A"	662	639	3.28
28	A"	289	279	10.52
29	A"	229	222	1.04
30	A"	104	101	3.09

Atom	x (Å)	y (Å)
C1	-1.099	-1.617
O2	-1.087	-2.849
C3	0.115	-0.762
C4	0.000	0.608
C5	1.135	1.540
C6	0.971	2.899
H7	-2.069	-1.055
H8	1.089	-1.263
H9	-1.004	1.054
H10	2.142	1.108
H11	-0.026	3.353
H12	1.829	3.580

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2324	1.4850	2.4814	3.8676	4.9680	1.1206	2.2171	2.6723	4.2342	5.0837	5.9645
O2	1.2324		2.4082	3.6237	4.9194	6.1055	2.0456	2.6927	3.9038	5.1068	6.2915	7.0587
C3	1.4850	2.4082		1.3748	2.5181	3.7601	2.2033	1.0954	2.1329	2.7576	4.1170	4.6675
C4	2.4814	3.6237	1.3748		1.4687	2.4887	2.6540	2.1648	1.0983	2.1997	2.7447	3.4893
C5	3.8676	4.9194	2.5181	1.4687		1.3688	4.1227	2.8035	2.1932	1.0964	2.1524	2.1541
C6	4.9680	6.1055	3.7601	2.4887	1.3688		4.9874	4.1638	2.7029	2.1405	1.0958	1.0947
H7	1.1206	2.0456	2.2033	2.6540	4.1227	4.9874		3.1649	2.3622	4.7336	4.8573	6.0553
H8	2.2171	2.6927	1.0954	2.1648	2.8035	4.1638	3.1649		3.1222	2.5937	4.7483	4.8985
H9	2.6723	3.9038	2.1329	1.0983	2.1932	2.7029	2.3622	3.1222		3.1463	2.4977	3.7950
H10	4.2342	5.1068	2.7576	2.1997	1.0964	2.1405	4.7336	2.5937	3.1463		3.1214	2.4917
H11	5.0837	6.2915	4.1170	2.7447	2.1524	1.0958	4.8573	4.7483	2.4977	3.1214		1.8692
H12	5.9645	7.0587	4.6675	3.4893	2.1541	1.0947	6.0553	4.8985	3.7950	2.4917	1.8692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.334	C1	C3	H8	117.658
O2	C1	C3	124.545	O2	C1	H7	120.698
C3	C1	H7	114.757	C3	C4	C5	124.604
C3	C4	H9	118.760	C4	C3	H8	122.008
C4	C5	C6	122.541	C4	C5	H10	117.344
C5	C4	H9	116.635	C5	C6	H11	121.298
C5	C6	H12	121.550	C6	C5	H10	120.115
H11	C6	H12	117.152

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/CEP-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	-0.476
2	O	-0.080
3	C	0.019
4	C	-0.405
5	C	0.040
6	C	-0.687
7	H	0.177
8	H	0.329
9	H	0.318
10	H	0.308
11	H	0.230
12	H	0.228

	x	y	z	Total
	1.000	4.304	0.000	4.419
CHELPG
AIM
ESP

	x	y	z
x	7.881	3.266	0.000
y	3.266	18.535	0.000
z	0.000	0.000	4.089

<r²>	194.035
(<r²>)^1/2	13.930

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)