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	hartrees
Energy at 0K	-269.280657
Energy at 298.15K	-269.286234
HF Energy	-269.280657
Nuclear repulsion energy	191.621105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3145	18.88
2	A'	3201	3077	9.96
3	A'	3180	3056	11.26
4	A'	3162	3039	9.95
5	A'	3151	3029	6.00
6	A'	2962	2847	98.82
7	A'	1695	1629	57.52
8	A'	1673	1608	337.58
9	A'	1629	1566	19.60
10	A'	1473	1416	14.82
11	A'	1420	1365	8.03
12	A'	1336	1284	1.16
13	A'	1317	1266	2.60
14	A'	1284	1234	1.05
15	A'	1214	1167	26.72
16	A'	1142	1097	96.16
17	A'	977	939	10.39
18	A'	601	578	17.02
19	A'	434	417	0.64
20	A'	384	369	5.98
21	A'	151	145	6.62
22	A"	1058	1017	66.04
23	A"	1028	988	45.83
24	A"	1011	972	46.85
25	A"	990	951	5.02
26	A"	906	871	10.26
27	A"	662	636	3.50
28	A"	284	273	11.21
29	A"	226	217	1.53
30	A"	105	101	3.92

Atom	x (Å)	y (Å)
C1	-1.141	-1.575
O2	-1.139	-2.827
C3	0.071	-0.746
C4	0.000	0.617
C5	1.160	1.502
C6	1.070	2.856
H7	-2.097	-1.012
H8	1.027	-1.269
H9	-0.983	1.094
H10	2.141	1.027
H11	0.108	3.365
H12	1.956	3.486

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2525	1.4682	2.4704	3.8417	4.9520	1.1098	2.1888	2.6733	4.1884	5.0952	5.9330
O2	1.2525		2.4076	3.6273	4.9018	6.0979	2.0524	2.6682	3.9243	5.0616	6.3167	7.0311
C3	1.4682	2.4076		1.3645	2.4977	3.7383	2.1849	1.0891	2.1209	2.7258	4.1115	4.6327
C4	2.4704	3.6273	1.3645		1.4591	2.4823	2.6555	2.1470	1.0932	2.1805	2.7507	3.4727
C5	3.8417	4.9018	2.4977	1.4591		1.3572	4.1145	2.7743	2.1816	1.0906	2.1397	2.1378
C6	4.9520	6.0979	3.7383	2.4823	1.3572		4.9999	4.1255	2.7063	2.1196	1.0890	1.0867
H7	1.1098	2.0524	2.1849	2.6555	4.1145	4.9999		3.1345	2.3826	4.7039	4.9014	6.0550
H8	2.1888	2.6682	1.0891	2.1470	2.7743	4.1255	3.1345		3.1023	2.5526	4.7245	4.8450
H9	2.6733	3.9243	2.1209	1.0932	2.1816	2.7063	2.3826	3.1023		3.1256	2.5197	3.7897
H10	4.1884	5.0616	2.7258	2.1805	1.0906	2.1196	4.7039	2.5526	3.1256		3.0989	2.4657
H11	5.0952	6.3167	4.1115	2.7507	2.1397	1.0890	4.9014	4.7245	2.5197	3.0989		1.8524
H12	5.9330	7.0311	4.6327	3.4727	2.1378	1.0867	6.0550	4.8450	3.7897	2.4657	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.364	C1	C3	H8	116.945
O2	C1	C3	124.293	O2	C1	H7	120.523
C3	C1	H7	115.184	C3	C4	C5	124.369
C3	C4	H9	118.888	C4	C3	H8	121.692
C4	C5	C6	123.592	C4	C5	H10	116.825
C5	C4	H9	116.743	C5	C6	H11	121.635
C5	C6	H12	121.637	C6	C5	H10	119.584
H11	C6	H12	116.728

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B3LYP/LANL2DZ

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	-0.082
2	O	-0.238
3	C	-0.218
4	C	-0.153
5	C	-0.066
6	C	-0.533
7	H	0.159
8	H	0.254
9	H	0.218
10	H	0.224
11	H	0.215
12	H	0.220

	x	y	z	Total
	1.085	4.590	0.000	4.716
CHELPG
AIM
ESP

	x	y	z
x	7.796	3.449	0.000
y	3.449	17.991	0.000
z	0.000	0.000	3.342

<r²>	247.343
(<r²>)^1/2	15.727

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)