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	hartrees
Energy at 0K	-268.987699
Energy at 298.15K	-268.993101
HF Energy	-268.987699
Nuclear repulsion energy	192.498841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3147	7.37
2	A'	3117	3074	6.58
3	A'	3100	3058	5.07
4	A'	3093	3051	8.29
5	A'	3064	3022	7.29
6	A'	2778	2740	122.48
7	A'	1725	1702	266.38
8	A'	1652	1629	59.83
9	A'	1610	1588	21.72
10	A'	1417	1397	3.76
11	A'	1375	1356	0.01
12	A'	1285	1268	2.62
13	A'	1279	1262	1.95
14	A'	1226	1209	5.21
15	A'	1167	1151	14.39
16	A'	1112	1096	102.67
17	A'	942	929	5.67
18	A'	584	576	14.49
19	A'	422	416	0.51
20	A'	370	365	3.65
21	A'	142	140	4.66
22	A"	1023	1009	36.70
23	A"	982	968	2.87
24	A"	951	938	7.67
25	A"	909	896	29.09
26	A"	850	838	6.49
27	A"	635	626	1.71
28	A"	279	276	5.04
29	A"	216	213	1.06
30	A"	97	95	2.00

Atom	x (Å)	y (Å)
C1	-1.090	-1.602
O2	-1.071	-2.831
C3	0.104	-0.751
C4	0.000	0.606
C5	1.116	1.527
C6	0.973	2.872
H7	-2.062	-1.033
H8	1.077	-1.255
H9	-1.007	1.050
H10	2.122	1.089
H11	-0.018	3.338
H12	1.836	3.543

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2288	1.4661	2.4631	3.8293	4.9274	1.1263	2.1949	2.6534	4.1903	5.0558	5.9190
O2	1.2288		2.3888	3.6004	4.8766	6.0587	2.0527	2.6645	3.8813	5.0557	6.2588	7.0056
C3	1.4661	2.3888		1.3614	2.4934	3.7263	2.1839	1.0961	2.1158	2.7310	4.0913	4.6303
C4	2.4631	3.6004	1.3614		1.4473	2.4661	2.6344	2.1504	1.1003	2.1762	2.7321	3.4632
C5	3.8293	4.8766	2.4934	1.4473		1.3526	4.0816	2.7824	2.1765	1.0972	2.1368	2.1401
C6	4.9274	6.0587	3.7263	2.4661	1.3526		4.9463	4.1284	2.6913	2.1217	1.0949	1.0927
H7	1.1263	2.0527	2.1839	2.6344	4.0816	4.9463		3.1469	2.3350	4.6913	4.8261	6.0112
H8	2.1949	2.6645	1.0961	2.1504	2.7824	4.1284	3.1469		3.1072	2.5658	4.7218	4.8573
H9	2.6534	3.8813	2.1158	1.1003	2.1765	2.6913	2.3350	3.1072		3.1293	2.4934	3.7813
H10	4.1903	5.0557	2.7310	2.1762	1.0972	2.1217	4.6913	2.5658	3.1293		3.1048	2.4710
H11	5.0558	6.2588	4.0913	2.7321	2.1368	1.0949	4.8261	4.7218	2.4934	3.1048		1.8647
H12	5.9190	7.0056	4.6303	3.4632	2.1401	1.0927	6.0112	4.8573	3.7813	2.4710	1.8647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.131	C1	C3	H8	117.147
O2	C1	C3	124.616	O2	C1	H7	121.229
C3	C1	H7	114.155	C3	C4	C5	125.153
C3	C4	H9	118.130	C4	C3	H8	121.722
C4	C5	C6	123.439	C4	C5	H10	116.908
C5	C4	H9	116.718	C5	C6	H11	121.274
C5	C6	H12	121.783	C6	C5	H10	119.653
H11	C6	H12	116.943

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	0.235
2	O	-0.393
3	C	-0.123
4	C	-0.067
5	C	-0.044
6	C	-0.261
7	H	0.062
8	H	0.117
9	H	0.108
10	H	0.112
11	H	0.124
12	H	0.130

	x	y	z	Total
	1.093	3.824	0.000	3.977
CHELPG
AIM
ESP

	x	y	z
x	8.666	3.205	0.000
y	3.205	17.786	0.000
z	0.000	0.000	3.217

<r²>	244.220
(<r²>)^1/2	15.628

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)